N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide

C31H31N5O3 — CID 22945929

IUPACN-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
SMILESNc1nccc2cc(NCC(=O)CN3CCCCC(NC(=O)c4ccc(-c5ccccc5)cc4)C3=O)ccc12
InChIInChI=1S/C31H31N5O3/c32-29-27-14-13-25(18-24(27)15-16-33-29)34-19-26(37)20-36-17-5-4-8-28(31(36)39)35-30(38)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,28,34H,4-5,8,17,19-20H2,(H2,32,33)(H,35,38)
InChIKeyMLWYYXUCTAQGRS-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.28
Rot. Bonds8

About N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide

N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide (PubChem CID 22945929) has the molecular formula C31H31N5O3 and a molecular weight of 521.62 g/mol. Its IUPAC name is N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
PubChem CID22945929
Molecular FormulaC31H31N5O3
Molecular Weight521.62 g/mol
Exact Mass521.24
IUPAC NameN-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide
SMILESNc1nccc2cc(NCC(=O)CN3CCCCC(NC(=O)c4ccc(-c5ccccc5)cc4)C3=O)ccc12
InChIInChI=1S/C31H31N5O3/c32-29-27-14-13-25(18-24(27)15-16-33-29)34-19-26(37)20-36-17-5-4-8-28(31(36)39)35-30(38)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,28,34H,4-5,8,17,19-20H2,(H2,32,33)(H,35,38)
InChIKeyMLWYYXUCTAQGRS-UHFFFAOYSA-N
XLogP4.28
TPSA117.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-4-(4-fluorophenyl)benzamide
CID 22945974
2-[(1-aminoisoquinolin-6-yl)amino]-N-benzyl-N-methylacetamide
CID 70317093
2-[4-[[3-[3-(methylamino)-2-oxoazepan-1-yl]-2-oxopropyl]amino]phenyl]acetamide
CID 59950585
N-(2-oxo-1-pentylazepan-3-yl)naphthalene-2-carboxamide
CID 56643327
2-(3-hydroxy-2-oxoazepan-1-yl)-N-(2-phenyl-4-pyridinyl)acetamide
CID 131962297
acetylene;2-[(1-aminoisoquinolin-6-yl)amino]-1-pyrrolidin-1-ylethanone;1-fluoro-2-methoxybenzene;propan-2-ylsulfanylbenzene
CID 143261412
N-[1-[2-[3-(aminomethyl)anilino]-2-oxoethyl]-2-oxoazepan-3-yl]-3-(4-phenylphenyl)prop-2-enamide
CID 74011862
2-methyl-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]benzamide
CID 59873509
N-[3-[(1-aminoisoquinolin-7-yl)amino]-2-hydroxy-3-oxo-1-phenylpropyl]-4-pyrrolidin-1-ylbenzamide
CID 24797674
4-(dimethylamino)-N-[1-[(2-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835635
2-[3-(benzylsulfinylamino)-2-oxoazepan-1-yl]acetic acid
CID 142092504
2-[3-[(2,2-dimethyl-3-phenylpropanoyl)amino]-2-oxoazepan-1-yl]acetic acid
CID 138056043

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The IUPAC name of N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide (CID 22945929) is N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The canonical SMILES for N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide is Nc1nccc2cc(NCC(=O)CN3CCCCC(NC(=O)c4ccc(-c5ccccc5)cc4)C3=O)ccc12.
What is the InChIKey of N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
The InChIKey is MLWYYXUCTAQGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O3/c32-29-27-14-13-25(18-24(27)15-16-33-29)34-19-26(37)20-36-17-5-4-8-28(31(36)39)35-30(38)23-11-9-22(10-12-23)21-6-2-1-3-7-21/h1-3,6-7,9-16,18,28,34H,4-5,8,17,19-20H2,(H2,32,33)(H,35,38).
What are the key properties of N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide?
N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide has a molecular weight of 521.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-[(1-aminoisoquinolin-6-yl)amino]-2-oxopropyl]-2-oxoazepan-3-yl]-4-phenylbenzamide is sourced from PubChem (CID 22945929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).