3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

C23H32N6O — CID 1074165

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C23H32N6O/c1-6-16-7-8-19-17(13-16)14-18(22(30)24-19)20(28-11-9-15(2)10-12-28)21-25-26-27-29(21)23(3,4)5/h7-8,13-15,20H,6,9-12H2,1-5H3,(H,24,30)/t20-/m0/s1
InChIKeyXJEDHVMKSWYTSK-FQEVSTJZSA-N
MW408.55 g/mol
LogP3.65
Rot. Bonds4

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1074165) has the molecular formula C23H32N6O and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1074165
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1
InChIInChI=1S/C23H32N6O/c1-6-16-7-8-19-17(13-16)14-18(22(30)24-19)20(28-11-9-15(2)10-12-28)21-25-26-27-29(21)23(3,4)5/h7-8,13-15,20H,6,9-12H2,1-5H3,(H,24,30)/t20-/m0/s1
InChIKeyXJEDHVMKSWYTSK-FQEVSTJZSA-N
XLogP3.65
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3150414
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074169
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 1074509
6-ethyl-3-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1157790
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074448
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074449
3-[(R)-2-azaspiro[5.5]undecan-2-yl-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 40595197
3-[(1-tert-butyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3150023
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606465
3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1074174
3-[(S)-(4-benzylpiperidin-1-yl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 40595093
6-ethoxy-3-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 1160267

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 1074165) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)cc2c1.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is XJEDHVMKSWYTSK-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N6O/c1-6-16-7-8-19-17(13-16)14-18(22(30)24-19)20(28-11-9-15(2)10-12-28)21-25-26-27-29(21)23(3,4)5/h7-8,13-15,20H,6,9-12H2,1-5H3,(H,24,30)/t20-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 408.55 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1074165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).