3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

C30H37N7O2 — CID 6551215

IUPAC3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1
InChIInChI=1S/C30H37N7O2/c1-4-39-24-11-12-26-22(18-24)19-25(30(38)31-26)28(29-32-33-34-37(29)23-7-5-6-8-23)36-15-13-35(14-16-36)27-17-20(2)9-10-21(27)3/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m0/s1
InChIKeyJWLMIGCLYANVPD-NDEPHWFRSA-N
MW527.67 g/mol
LogP4.56
Rot. Bonds7

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 6551215) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID6551215
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1
InChIInChI=1S/C30H37N7O2/c1-4-39-24-11-12-26-22(18-24)19-25(30(38)31-26)28(29-32-33-34-37(29)23-7-5-6-8-23)36-15-13-35(14-16-36)27-17-20(2)9-10-21(27)3/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m0/s1
InChIKeyJWLMIGCLYANVPD-NDEPHWFRSA-N
XLogP4.56
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

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-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183386
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 28604693
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1145783
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3183406
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1160181
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3183208
3-[(R)-(1-cyclopentyltetrazol-5-yl)-morpholin-4-ylmethyl]-6-ethoxy-1H-quinolin-2-one
CID 1145765
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 28503427
ethyl 1-[(1-cyclohexyltetrazol-5-yl)-(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3183447
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-[(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3183072

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one (CID 6551215) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N3CCN(c4cc(C)ccc4C)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is JWLMIGCLYANVPD-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-4-39-24-11-12-26-22(18-24)19-25(30(38)31-26)28(29-32-33-34-37(29)23-7-5-6-8-23)36-15-13-35(14-16-36)27-17-20(2)9-10-21(27)3/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m0/s1.
What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 6551215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).