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Chemical ID: 6475015

CCOC(=O)C1=C(NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCNC(=O)c3cccnc3)C)C

Chemical ID:

6475015

Name [?]:

ethyl 2-(3-pyridylcarbonylamino)ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

SMILES [?]:

CCOC(=O)C1=C(NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OCCNC(=O)c3cccnc3)C)C

InChi [?]:

InChI=1/C25H26N4O7/c1-4-35-24(31)20-15(2)28-16(3)21(22(20)17-7-5-9-19(13-17)29(33)34)25(32)36-12-11-27-23(30)18-8-6-10-26-14-18/h5-10,13-14,22,28H,4,11-12H2,1-3H3,(H,27,30)

InChi Info:

AuxInfo=1/1/N:1,36,35,2,14,31,13,30,15,32,25,24,17,34,7,9,12,29,16,6,10,11,27,4,21,33,26,8,18,28,5,22,19,20,3,23/E:(33,34)/CRV:29.5/rA:36cCCOCOCCNCCCCCCCCCN+OO-COOCCNCOCCCCNCCC/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s16;d18;s18;s10;d21;s21;s23;s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s9;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₆N₄O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	6.80806
Area:	637.921
Solvation:	-9.13996
Coulombic:	-87.0918

Bond Count [?]

All:	38
Single:	26
Double:	12
Rotors:	12
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	494.497
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	2.64
LogP (Chemaxon):	0.04

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value