N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

C26H24N4O2 — CID 25055579

IUPACN-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESN#Cc1ccc(NC(=O)CCc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C26H24N4O2/c27-16-19-4-9-23(10-5-19)29-25(31)11-6-18-2-1-3-24(14-18)30-26(32)21-8-7-20-12-13-28-17-22(20)15-21/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32)
InChIKeyNTOUYMSDUMWPSG-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.03
Rot. Bonds6

About N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide

N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (PubChem CID 25055579) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
PubChem CID25055579
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC NameN-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
SMILESN#Cc1ccc(NC(=O)CCc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1
InChIInChI=1S/C26H24N4O2/c27-16-19-4-9-23(10-5-19)29-25(31)11-6-18-2-1-3-24(14-18)30-26(32)21-8-7-20-12-13-28-17-22(20)15-21/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32)
InChIKeyNTOUYMSDUMWPSG-UHFFFAOYSA-N
XLogP4.03
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,2,3,4-tetrahydroisoquinolin-7-yl N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]carbamate
CID 90282230
4-cyano-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 121005559
N-[3-[2-(3,4-dimethoxyanilino)-2-oxoethyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 25055574
3-[[(4-cyanophenyl)carbamoylamino]methyl]-N-(1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 25056113
3-(4-methylphenyl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 119581012
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
N-(1,2,3,4-tetrahydroisoquinolin-7-yl)-3-thiophen-2-ylpropanamide
CID 75482522
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901337
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998461
methyl 1-[3-(1,2,3,4-tetrahydroisoquinoline-7-carbonylamino)phenyl]cyclobutane-1-carboxylate
CID 155957258
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-3-(4-cyanophenyl)propanamide
CID 33228520

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The IUPAC name of N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide (CID 25055579) is N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide.
What is the SMILES notation for N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The canonical SMILES for N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is N#Cc1ccc(NC(=O)CCc2cccc(NC(=O)c3ccc4c(c3)CNCC4)c2)cc1.
What is the InChIKey of N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
The InChIKey is NTOUYMSDUMWPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c27-16-19-4-9-23(10-5-19)29-25(31)11-6-18-2-1-3-24(14-18)30-26(32)21-8-7-20-12-13-28-17-22(20)15-21/h1-5,7-10,14-15,28H,6,11-13,17H2,(H,29,31)(H,30,32).
What are the key properties of N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide?
N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide has a molecular weight of 424.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(4-cyanoanilino)-3-oxopropyl]phenyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide is sourced from PubChem (CID 25055579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).