3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C35H35N7O2 — CID 1470742

About 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1470742) has the molecular formula C35H35N7O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1470742
• Molecular Formula: C35H35N7O2
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.29
• IUPAC Name: 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2cccnc2)[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1
• InChI: InChI=1S/C35H35N7O2/c1-24-11-12-25(2)32-30(24)20-31(35(43)37-32)33(34-38-39-40-42(34)19-17-26-8-5-4-6-9-26)41(23-28-10-7-18-36-21-28)22-27-13-15-29(44-3)16-14-27/h4-16,18,20-21,33H,17,19,22-23H2,1-3H3,(H,37,43)/t33-/m0/s1
• InChIKey: IAWIKAFIQUHCPV-XIFFEERXSA-N
• XLogP: 5.57
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1470742) is 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2cccnc2)[C@@H](c2cc3c(C)ccc(C)c3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1.

What is the InChIKey of 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is IAWIKAFIQUHCPV-XIFFEERXSA-N. The full InChI is InChI=1S/C35H35N7O2/c1-24-11-12-25(2)32-30(24)20-31(35(43)37-32)33(34-38-39-40-42(34)19-17-26-8-5-4-6-9-26)41(23-28-10-7-18-36-21-28)22-27-13-15-29(44-3)16-14-27/h4-16,18,20-21,33H,17,19,22-23H2,1-3H3,(H,37,43)/t33-/m0/s1.

What are the key properties of 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 585.71 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[(4-methoxyphenyl)methyl-(pyridin-3-ylmethyl)amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1470742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).