3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C29H36N6O — CID 3203577

IUPAC3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-4-10-27(28-31-32-33-35(28)25-13-8-9-14-25)34(18-22-11-6-5-7-12-22)19-24-17-23-15-20(2)21(3)16-26(23)30-29(24)36/h5-7,11-12,15-17,25,27H,4,8-10,13-14,18-19H2,1-3H3,(H,30,36)
InChIKeyVBPWSCUBQQLCEL-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.79
Rot. Bonds9

About 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3203577) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3203577
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-4-10-27(28-31-32-33-35(28)25-13-8-9-14-25)34(18-22-11-6-5-7-12-22)19-24-17-23-15-20(2)21(3)16-26(23)30-29(24)36/h5-7,11-12,15-17,25,27H,4,8-10,13-14,18-19H2,1-3H3,(H,30,36)
InChIKeyVBPWSCUBQQLCEL-UHFFFAOYSA-N
XLogP5.79
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203480
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 124899717
8-[[1-(1-cyclopentyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3203545
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199726
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464879
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150315
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150316

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3203577) is 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCCC(c1nnnn1C1CCCC1)N(Cc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is VBPWSCUBQQLCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-4-10-27(28-31-32-33-35(28)25-13-8-9-14-25)34(18-22-11-6-5-7-12-22)19-24-17-23-15-20(2)21(3)16-26(23)30-29(24)36/h5-7,11-12,15-17,25,27H,4,8-10,13-14,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 484.65 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3203577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).