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

C26H30N6O2 — CID 1159182

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

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159182) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159182
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCCCC2)cc1
• InChI: InChI=1S/C26H30N6O2/c1-17-13-18(2)21-15-22(26(33)27-23(21)14-17)24(31-11-5-4-6-12-31)25-28-29-30-32(25)16-19-7-9-20(34-3)10-8-19/h7-10,13-15,24H,4-6,11-12,16H2,1-3H3,(H,27,33)/t24-/m0/s1
• InChIKey: BZWQCTRAYMECQU-DEOSSOPVSA-N
• XLogP: 3.76
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1159182) is 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@H](c2cc3c(C)cc(C)cc3[nH]c2=O)N2CCCCC2)cc1.

What is the InChIKey of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is BZWQCTRAYMECQU-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-17-13-18(2)21-15-22(26(33)27-23(21)14-17)24(31-11-5-4-6-12-31)25-28-29-30-32(25)16-19-7-9-20(34-3)10-8-19/h7-10,13-15,24H,4-6,11-12,16H2,1-3H3,(H,27,33)/t24-/m0/s1.

What are the key properties of 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 458.57 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).