3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

C31H32N6O2 — CID 1145897

IUPAC3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C31H32N6O2/c1-39-26-13-12-25-19-27(31(38)32-28(25)20-26)29(30-33-34-35-37(30)21-24-10-6-3-7-11-24)36-16-14-23(15-17-36)18-22-8-4-2-5-9-22/h2-13,19-20,23,29H,14-18,21H2,1H3,(H,32,38)/t29-/m0/s1
InChIKeyYIKMMBAALNTOCS-LJAQVGFWSA-N
MW520.64 g/mol
LogP4.62
Rot. Bonds8

About 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1145897) has the molecular formula C31H32N6O2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID1145897
Molecular FormulaC31H32N6O2
Molecular Weight520.64 g/mol
Exact Mass520.26
IUPAC Name3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C31H32N6O2/c1-39-26-13-12-25-19-27(31(38)32-28(25)20-26)29(30-33-34-35-37(30)21-24-10-6-3-7-11-24)36-16-14-23(15-17-36)18-22-8-4-2-5-9-22/h2-13,19-20,23,29H,14-18,21H2,1H3,(H,32,38)/t29-/m0/s1
InChIKeyYIKMMBAALNTOCS-LJAQVGFWSA-N
XLogP4.62
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
3-[(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183279
3-[(R)-(1-benzyltetrazol-5-yl)-(4-cyclohexylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159858
3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 40595291
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183342
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183312
3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1160024
3-[(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183336
3-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-7-methyl-1H-quinolin-2-one
CID 3182662
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 7273007

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 1145897) is 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is YIKMMBAALNTOCS-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H32N6O2/c1-39-26-13-12-25-19-27(31(38)32-28(25)20-26)29(30-33-34-35-37(30)21-24-10-6-3-7-11-24)36-16-14-23(15-17-36)18-22-8-4-2-5-9-22/h2-13,19-20,23,29H,14-18,21H2,1H3,(H,32,38)/t29-/m0/s1.
What are the key properties of 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 520.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1145897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).