6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

C24H26N6O3 — CID 1159666

About 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one

6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (PubChem CID 1159666) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
• PubChem CID: 1159666
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCCC2)cc1
• InChI: InChI=1S/C24H26N6O3/c1-32-18-7-5-16(6-8-18)15-30-23(26-27-28-30)22(29-11-3-4-12-29)20-14-17-13-19(33-2)9-10-21(17)25-24(20)31/h5-10,13-14,22H,3-4,11-12,15H2,1-2H3,(H,25,31)/t22-/m0/s1
• InChIKey: ZQRGELSKWDOEAX-QFIPXVFZSA-N
• XLogP: 2.77
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?

The IUPAC name of 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one (CID 1159666) is 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?

The canonical SMILES for 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is COc1ccc(Cn2nnnc2[C@H](c2cc3cc(OC)ccc3[nH]c2=O)N2CCCC2)cc1.

What is the InChIKey of 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?

The InChIKey is ZQRGELSKWDOEAX-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-32-18-7-5-16(6-8-18)15-30-23(26-27-28-30)22(29-11-3-4-12-29)20-14-17-13-19(33-2)9-10-21(17)25-24(20)31/h5-10,13-14,22H,3-4,11-12,15H2,1-2H3,(H,25,31)/t22-/m0/s1.

What are the key properties of 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one?

6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one has a molecular weight of 446.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one is sourced from PubChem (CID 1159666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).