3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

C29H36N6O — CID 3203480

IUPAC3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-3-9-27(28-31-32-33-35(28)25-12-7-8-13-25)34(17-16-22-10-5-4-6-11-22)20-24-19-23-15-14-21(2)18-26(23)30-29(24)36/h4-6,10-11,14-15,18-19,25,27H,3,7-9,12-13,16-17,20H2,1-2H3,(H,30,36)
InChIKeyBFXIZWXIIAFEMK-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.52
Rot. Bonds10

About 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3203480) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3203480
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCCCC(c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O
InChIInChI=1S/C29H36N6O/c1-3-9-27(28-31-32-33-35(28)25-12-7-8-13-25)34(17-16-22-10-5-4-6-11-22)20-24-19-23-15-14-21(2)18-26(23)30-29(24)36/h4-6,10-11,14-15,18-19,25,27H,3,7-9,12-13,16-17,20H2,1-2H3,(H,30,36)
InChIKeyBFXIZWXIIAFEMK-UHFFFAOYSA-N
XLogP5.52
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
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-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[1-(1-cyclopentyltetrazol-5-yl)butyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203577
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 3201154
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-[[benzyl-[(1S)-1-(1-tert-butyltetrazol-5-yl)butyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1437063
3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182436
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203035
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3203480) is 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is CCCC(c1nnnn1C1CCCC1)N(CCc1ccccc1)Cc1cc2ccc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is BFXIZWXIIAFEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-3-9-27(28-31-32-33-35(28)25-12-7-8-13-25)34(17-16-22-10-5-4-6-11-22)20-24-19-23-15-14-21(2)18-26(23)30-29(24)36/h4-6,10-11,14-15,18-19,25,27H,3,7-9,12-13,16-17,20H2,1-2H3,(H,30,36).
What are the key properties of 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 484.65 g/mol, XLogP of 5.52, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1-cyclopentyltetrazol-5-yl)butyl-(2-phenylethyl)amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3203480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).