6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

C28H35N7O — CID 1157824

IUPAC6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C28H35N7O/c1-5-20-12-13-24-21(18-20)19-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)6-2)34-16-14-33(15-17-34)22-10-8-7-9-11-22/h7-13,18-19,25H,5-6,14-17H2,1-4H3,(H,29,36)/t25-/m0/s1
InChIKeyCXPJJFMAQMDLNI-VWLOTQADSA-N
MW485.64 g/mol
LogP4.13
Rot. Bonds7

About 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one

6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 1157824) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
PubChem CID1157824
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1
InChIInChI=1S/C28H35N7O/c1-5-20-12-13-24-21(18-20)19-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)6-2)34-16-14-33(15-17-34)22-10-8-7-9-11-22/h7-13,18-19,25H,5-6,14-17H2,1-4H3,(H,29,36)/t25-/m0/s1
InChIKeyCXPJJFMAQMDLNI-VWLOTQADSA-N
XLogP4.13
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1157790
3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40595093
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150023
3-[(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150422
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074174
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148340
3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1159423
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[[4-(4-fluorophenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3182679

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The IUPAC name of 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one (CID 1157824) is 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The canonical SMILES for 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)CC)N3CCN(c4ccccc4)CC3)cc2c1.
What is the InChIKey of 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
The InChIKey is CXPJJFMAQMDLNI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35N7O/c1-5-20-12-13-24-21(18-20)19-23(27(36)29-24)25(26-30-31-32-35(26)28(3,4)6-2)34-16-14-33(15-17-34)22-10-8-7-9-11-22/h7-13,18-19,25H,5-6,14-17H2,1-4H3,(H,29,36)/t25-/m0/s1.
What are the key properties of 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one?
6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 485.64 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1157824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).