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

C27H32N6O — CID 1471211

IUPAC5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H32N6O/c1-18-9-12-32(13-10-18)25(23-17-22-20(3)15-19(2)16-24(22)28-27(23)34)26-29-30-31-33(26)14-11-21-7-5-4-6-8-21/h4-8,15-18,25H,9-14H2,1-3H3,(H,28,34)/t25-/m0/s1
InChIKeyBDQGNLDZPQAEFD-VWLOTQADSA-N
MW456.59 g/mol
LogP4.20
Rot. Bonds6

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

5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (PubChem CID 1471211) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
PubChem CID1471211
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H32N6O/c1-18-9-12-32(13-10-18)25(23-17-22-20(3)15-19(2)16-24(22)28-27(23)34)26-29-30-31-33(26)14-11-21-7-5-4-6-8-21/h4-8,15-18,25H,9-14H2,1-3H3,(H,28,34)/t25-/m0/s1
InChIKeyBDQGNLDZPQAEFD-VWLOTQADSA-N
XLogP4.20
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5,7-dimethyl-3-[[4-(4-nitrophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3195838
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 40603598
3-[(R)-(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149270
3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176929
6,8-dimethyl-3-[[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
CID 3213484
6,8-dimethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-thiomorpholin-4-ylmethyl]-1H-quinolin-2-one
CID 1454857
3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3195842
6-methyl-3-[(R)-morpholin-4-yl-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1454854
3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 646181
3-[(R)-azepan-1-yl-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149368
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[[4-(2-fluorophenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3195607

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The IUPAC name of 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one (CID 1471211) is 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one.
What is the SMILES notation for 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The canonical SMILES for 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is Cc1cc(C)c2cc([C@@H](c3nnnn3CCc3ccccc3)N3CCC(C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
The InChIKey is BDQGNLDZPQAEFD-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N6O/c1-18-9-12-32(13-10-18)25(23-17-22-20(3)15-19(2)16-24(22)28-27(23)34)26-29-30-31-33(26)14-11-21-7-5-4-6-8-21/h4-8,15-18,25H,9-14H2,1-3H3,(H,28,34)/t25-/m0/s1.
What are the key properties of 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one?
5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1471211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).