3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

C29H36N6O — CID 3201154

IUPAC3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-3-26(28-31-32-33-35(28)25-15-8-5-9-16-25)34(18-17-22-12-6-4-7-13-22)20-24-19-23-14-10-11-21(2)27(23)30-29(24)36/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20H2,1-2H3,(H,30,36)
InChIKeyIMUXJKBHOHLQRV-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.52
Rot. Bonds9

About 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3201154) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID3201154
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-3-26(28-31-32-33-35(28)25-15-8-5-9-16-25)34(18-17-22-12-6-4-7-13-22)20-24-19-23-14-10-11-21(2)27(23)30-29(24)36/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20H2,1-2H3,(H,30,36)
InChIKeyIMUXJKBHOHLQRV-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204346
3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203480
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200848
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158320
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-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199976
8-methyl-3-[[2-(2-methylphenyl)ethyl-[(1S)-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-1H-quinolin-2-one
CID 51667975
3-[[1-(1-benzyltetrazol-5-yl)propyl-cyclopentylamino]methyl]-8-methyl-1H-quinolin-2-one
CID 3204662
3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 98099503
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199992

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one (CID 3201154) is 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is CCC(c1nnnn1C1CCCCC1)N(CCc1ccccc1)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is IMUXJKBHOHLQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-3-26(28-31-32-33-35(28)25-15-8-5-9-16-25)34(18-17-22-12-6-4-7-13-22)20-24-19-23-14-10-11-21(2)27(23)30-29(24)36/h4,6-7,10-14,19,25-26H,3,5,8-9,15-18,20H2,1-2H3,(H,30,36).
What are the key properties of 3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 484.65 g/mol, XLogP of 5.52, 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)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3201154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).