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Chemical ID: 5896017

c1ccc2c(c1)CCN(C2)c3ccc(cc3C(=O)NC4CC4)NC(=O)c5ccco5

Chemical ID:

5896017

Name [?]:

N-[3-(cyclopropylcarbamoyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)phenyl]furan-2-carboxamide

SMILES [?]:

c1ccc2c(c1)CCN(C2)c3ccc(cc3C(=O)NC4CC4)NC(=O)c5ccco5

InChi [?]:

InChI=1/C24H23N3O3/c28-23(25-18-7-8-18)20-14-19(26-24(29)22-6-3-13-30-22)9-10-21(20)27-12-11-16-4-1-2-5-17(16)15-27/h1-6,9-10,13-14,18H,7-8,11-12,15H2,(H,25,28)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,2,28,6,3,27,21,22,13,12,7,8,29,15,10,5,4,20,14,16,11,26,17,24,19,23,9,18,25,30/E:(7,8)/rA:30cCCCCCCCCNCCCCCCCCONCCCNCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;s11;d12;s13;d14;d11s15;s16;d17;s17;s19;s20;s20s21;s14;s23;d24;s24;d26;s27;d28;s26s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₃N₃O₃
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.4376
Area:	635.053
Solvation:	-4.43871
Coulombic:	-57.4469

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	401.458
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.41
LogP (Chemaxon):	3.37

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