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

C26H30N6O — CID 40603598

IUPAC3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O/c1-17-8-7-11-31(15-17)24(25-28-29-30-32(25)16-20-9-5-4-6-10-20)22-14-21-19(3)12-18(2)13-23(21)27-26(22)33/h4-6,9-10,12-14,17,24H,7-8,11,15-16H2,1-3H3,(H,27,33)/t17-,24-/m0/s1
InChIKeyZQSHPQUUBCEGJW-XDHUDOTRSA-N
MW442.57 g/mol
LogP4.00
Rot. Bonds5

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

3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 40603598) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID40603598
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1
InChIInChI=1S/C26H30N6O/c1-17-8-7-11-31(15-17)24(25-28-29-30-32(25)16-20-9-5-4-6-10-20)22-14-21-19(3)12-18(2)13-23(21)27-26(22)33/h4-6,9-10,12-14,17,24H,7-8,11,15-16H2,1-3H3,(H,27,33)/t17-,24-/m0/s1
InChIKeyZQSHPQUUBCEGJW-XDHUDOTRSA-N
XLogP4.00
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(R)-(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149270
5,7-dimethyl-3-[(S)-(4-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 1471211
3-[(1-benzyltetrazol-5-yl)-(3-methylpiperidin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175304
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 25454900
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159182
3-[(R)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 25454100
3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-[(3R)-3-methylpiperidin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1158819
3-[(1-benzyltetrazol-5-yl)-hydroxymethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 646181
6-ethyl-3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(3-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 3182585
3-[(4-benzhydrylpiperazin-1-yl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3176929
3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1159197
6-methoxy-3-[(3-methylpiperidin-1-yl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 3195802

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 40603598) is 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[C@H](C)C3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZQSHPQUUBCEGJW-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H30N6O/c1-17-8-7-11-31(15-17)24(25-28-29-30-32(25)16-20-9-5-4-6-10-20)22-14-21-19(3)12-18(2)13-23(21)27-26(22)33/h4-6,9-10,12-14,17,24H,7-8,11,15-16H2,1-3H3,(H,27,33)/t17-,24-/m0/s1.
What are the key properties of 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 442.57 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40603598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).