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Chemical ID: 4567576

CCOC(=O)C1=C(Oc2cc(n(c(=O)c2C1c3cccnc3)Cc4cccnc4)C)N

Chemical ID:

4567576

Name [?]:

ethyl 9-amino-3-methyl-5-oxo-7-(3-pyridyl)-4-(3-pyridylmethyl)-10-oxa-4-azabicyclo[4.4.0]deca-2,8,11-triene-8-carboxylate

SMILES [?]:

CCOC(=O)C1=C(Oc2cc(n(c(=O)c2C1c3cccnc3)Cc4cccnc4)C)N

InChi [?]:

InChI=1/C23H22N4O4/c1-3-30-23(29)20-18(16-7-5-9-26-12-16)19-17(31-21(20)24)10-14(2)27(22(19)28)13-15-6-4-8-25-11-15/h4-12,18H,3,13,24H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,2,26,19,25,18,27,20,10,29,22,23,11,24,17,9,16,15,6,7,13,4,31,28,21,12,14,5,3,8/rA:31cCCOCOCCOCCCNCOCCCCCCNCCCCCCNCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;s12;d13;d9s13;s6s15;s16;s17;d18;s19;d20;d17s21;s12;s23;s24;d25;s26;d27;d24s28;s11;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₄
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.2393
Area:	598.243
Solvation:	-4.71676
Coulombic:	-66.8498

Bond Count [?]

All:	34
Single:	23
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	418.445
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.62
LogP (Chemaxon):	1.18

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value