4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

C17H15N3O — CID 121005559

IUPAC4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C17H15N3O/c18-10-12-1-3-13(4-2-12)17(21)20-16-6-5-15-11-19-8-7-14(15)9-16/h1-6,9,19H,7-8,11H2,(H,20,21)
InChIKeySAMIRVVRPBVGDW-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.46
Rot. Bonds2

About 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide

4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (PubChem CID 121005559) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
PubChem CID121005559
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc3c(c2)CCNC3)cc1
InChIInChI=1S/C17H15N3O/c18-10-12-1-3-13(4-2-12)17(21)20-16-6-5-15-11-19-8-7-14(15)9-16/h1-6,9,19H,7-8,11H2,(H,20,21)
InChIKeySAMIRVVRPBVGDW-UHFFFAOYSA-N
XLogP2.46
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055579
N-(4-cyanophenyl)-4-hydrazinylbenzamide
CID 55052706
4-(4-chlorophenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 44536182
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901337
4-cyano-N-(9H-fluoren-3-yl)benzamide
CID 8699343
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
4-(morpholin-4-yliminomethyl)-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 160604648
1-N-(4-cyanophenyl)-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050204
N-[5-[(4-cyanophenyl)methyl]-1,3-thiazol-2-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 44544991
3-cyano-N-(2,3-dihydro-1H-inden-5-yl)benzamide
CID 2635737
1-(1,2,3,4-tetrahydroisoquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 66935505

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The IUPAC name of 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide (CID 121005559) is 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide.
What is the SMILES notation for 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The canonical SMILES for 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is N#Cc1ccc(C(=O)Nc2ccc3c(c2)CCNC3)cc1.
What is the InChIKey of 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
The InChIKey is SAMIRVVRPBVGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-10-12-1-3-13(4-2-12)17(21)20-16-6-5-15-11-19-8-7-14(15)9-16/h1-6,9,19H,7-8,11H2,(H,20,21).
What are the key properties of 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide?
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide has a molecular weight of 277.33 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide is sourced from PubChem (CID 121005559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).