3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C30H38N6O — CID 3204507

IUPAC3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O/c1-4-8-28(29-32-33-34-36(29)26-9-6-5-7-10-26)35(19-23-14-11-21(2)12-15-23)20-25-18-24-17-22(3)13-16-27(24)31-30(25)37/h11-18,26,28H,4-10,19-20H2,1-3H3,(H,31,37)
InChIKeyPQMPKJUNRBQGNN-UHFFFAOYSA-N
MW498.68 g/mol
LogP6.18
Rot. Bonds9

About 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3204507) has the molecular formula C30H38N6O and a molecular weight of 498.68 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3204507
Molecular FormulaC30H38N6O
Molecular Weight498.68 g/mol
Exact Mass498.31
IUPAC Name3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C30H38N6O/c1-4-8-28(29-32-33-34-36(29)26-9-6-5-7-10-26)35(19-23-14-11-21(2)12-15-23)20-25-18-24-17-22(3)13-16-27(24)31-30(25)37/h11-18,26,28H,4-10,19-20H2,1-3H3,(H,31,37)
InChIKeyPQMPKJUNRBQGNN-UHFFFAOYSA-N
XLogP6.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.68
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

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
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203577
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
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
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)propyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200848
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-cyclopentylamino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3203460
3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203480
6-methyl-3-[[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3204505
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203035

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3204507) is 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is CCCC(c1nnnn1C1CCCCC1)N(Cc1ccc(C)cc1)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is PQMPKJUNRBQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O/c1-4-8-28(29-32-33-34-36(29)26-9-6-5-7-10-26)35(19-23-14-11-21(2)12-15-23)20-25-18-24-17-22(3)13-16-27(24)31-30(25)37/h11-18,26,28H,4-10,19-20H2,1-3H3,(H,31,37).
What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 498.68 g/mol, XLogP of 6.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3204507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).