3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C29H34N6O — CID 6550912

IUPAC3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12
InChIInChI=1S/C29H34N6O/c1-20-8-7-11-23-19-25(29(36)30-26(20)23)27(28-31-32-33-35(28)24-12-5-6-13-24)34-16-14-22(15-17-34)18-21-9-3-2-4-10-21/h2-4,7-11,19,22,24,27H,5-6,12-18H2,1H3,(H,30,36)/t27-/m0/s1
InChIKeyPOLMGEUWIIXQSR-MHZLTWQESA-N
MW482.63 g/mol
LogP4.98
Rot. Bonds6

About 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 6550912) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID6550912
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC Name3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12
InChIInChI=1S/C29H34N6O/c1-20-8-7-11-23-19-25(29(36)30-26(20)23)27(28-31-32-33-35(28)24-12-5-6-13-24)34-16-14-22(15-17-34)18-21-9-3-2-4-10-21/h2-4,7-11,19,22,24,27H,5-6,12-18H2,1H3,(H,30,36)/t27-/m0/s1
InChIKeyPOLMGEUWIIXQSR-MHZLTWQESA-N
XLogP4.98
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175198
3-[(R)-(4-cyclohexylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158355
3-[(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 653718
3-[(4-benzylpiperidin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175264
3-[(1-cyclopentyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175197
3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175201
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 1158436
3-[2-azaspiro[5.5]undecan-2-yl-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3182802
3-[(S)-(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 92764320
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1158320
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 6550912) is 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c12.
What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is POLMGEUWIIXQSR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H34N6O/c1-20-8-7-11-23-19-25(29(36)30-26(20)23)27(28-31-32-33-35(28)24-12-5-6-13-24)34-16-14-22(15-17-34)18-21-9-3-2-4-10-21/h2-4,7-11,19,22,24,27H,5-6,12-18H2,1H3,(H,30,36)/t27-/m0/s1.
What are the key properties of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 482.63 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 6550912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).