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

C29H35N7O — CID 1158436

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C29H35N7O/c1-19-11-12-20(2)25(17-19)34-13-15-35(16-14-34)27(28-31-32-33-36(28)23-9-4-5-10-23)24-18-22-8-6-7-21(3)26(22)30-29(24)37/h6-8,11-12,17-18,23,27H,4-5,9-10,13-16H2,1-3H3,(H,30,37)/t27-/m0/s1
InChIKeyZCUSXBHMRYLUFE-MHZLTWQESA-N
MW497.65 g/mol
LogP4.47
Rot. Bonds5

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1158436) has the molecular formula C29H35N7O and a molecular weight of 497.65 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1158436
Molecular FormulaC29H35N7O
Molecular Weight497.65 g/mol
Exact Mass497.29
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1
InChIInChI=1S/C29H35N7O/c1-19-11-12-20(2)25(17-19)34-13-15-35(16-14-34)27(28-31-32-33-36(28)23-9-4-5-10-23)24-18-22-8-6-7-21(3)26(22)30-29(24)37/h6-8,11-12,17-18,23,27H,4-5,9-10,13-16H2,1-3H3,(H,30,37)/t27-/m0/s1
InChIKeyZCUSXBHMRYLUFE-MHZLTWQESA-N
XLogP4.47
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3175201
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
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-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 28604693
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
3-[(1-cyclopentyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3175197
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126
3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145245

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 1158436) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1ccc(C)c(N2CCN([C@@H](c3cc4cccc(C)c4[nH]c3=O)c3nnnn3C3CCCC3)CC2)c1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is ZCUSXBHMRYLUFE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N7O/c1-19-11-12-20(2)25(17-19)34-13-15-35(16-14-34)27(28-31-32-33-36(28)23-9-4-5-10-23)24-18-22-8-6-7-21(3)26(22)30-29(24)37/h6-8,11-12,17-18,23,27H,4-5,9-10,13-16H2,1-3H3,(H,30,37)/t27-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 497.65 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1158436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).