3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

C35H33ClN6O3 — CID 3195800

About 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3195800) has the molecular formula C35H33ClN6O3 and a molecular weight of 621.14 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3195800
• Molecular Formula: C35H33ClN6O3
• Molecular Weight: 621.14 g/mol
• Exact Mass: 620.23
• IUPAC Name: 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccccc2Cl)C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1
• InChI: InChI=1S/C35H33ClN6O3/c1-44-28-14-12-25(13-15-28)22-41(23-26-10-6-7-11-31(26)36)33(30-21-27-20-29(45-2)16-17-32(27)37-35(30)43)34-38-39-40-42(34)19-18-24-8-4-3-5-9-24/h3-17,20-21,33H,18-19,22-23H2,1-2H3,(H,37,43)
• InChIKey: PTFWQHDHBCIWSA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.14
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 3195800) is 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2Cl)C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2CCc2ccccc2)cc1.

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

The InChIKey is PTFWQHDHBCIWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN6O3/c1-44-28-14-12-25(13-15-28)22-41(23-26-10-6-7-11-31(26)36)33(30-21-27-20-29(45-2)16-17-32(27)37-35(30)43)34-38-39-40-42(34)19-18-24-8-4-3-5-9-24/h3-17,20-21,33H,18-19,22-23H2,1-2H3,(H,37,43).

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

3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 621.14 g/mol, XLogP of 6.22, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3195800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).