3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C23H32N6O — CID 1074448

IUPAC3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H32N6O/c1-14-7-9-28(10-8-14)20(21-25-26-27-29(21)23(4,5)6)18-13-17-11-15(2)16(3)12-19(17)24-22(18)30/h11-14,20H,7-10H2,1-6H3,(H,24,30)/t20-/m0/s1
InChIKeyFRYGNHOFFMAIRG-FQEVSTJZSA-N
MW408.55 g/mol
LogP3.71
Rot. Bonds3

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1074448) 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]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1074448
Molecular FormulaC23H32N6O
Molecular Weight408.55 g/mol
Exact Mass408.26
IUPAC Name3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C23H32N6O/c1-14-7-9-28(10-8-14)20(21-25-26-27-29(21)23(4,5)6)18-13-17-11-15(2)16(3)12-19(17)24-22(18)30/h11-14,20H,7-10H2,1-6H3,(H,24,30)/t20-/m0/s1
InChIKeyFRYGNHOFFMAIRG-FQEVSTJZSA-N
XLogP3.71
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074449
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 1074165
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 1074509
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-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1074444
6,7-dimethyl-3-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3183148
3-[(1-tert-butyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187836
3-[(1-tert-butyltetrazol-5-yl)-morpholin-4-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3187862
3-[(1-tert-butyltetrazol-5-yl)-(2,3-dihydroindol-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150308
3-[(R)-(1-tert-butyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1173540
3-[(1-tert-butyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149930
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]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1074448) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3C(C)(C)C)N3CCC(C)CC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is FRYGNHOFFMAIRG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32N6O/c1-14-7-9-28(10-8-14)20(21-25-26-27-29(21)23(4,5)6)18-13-17-11-15(2)16(3)12-19(17)24-22(18)30/h11-14,20H,7-10H2,1-6H3,(H,24,30)/t20-/m0/s1.
What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-tert-butyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 408.55 g/mol, XLogP of 3.71, 3 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]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1074448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).