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

C30H32N6O2 — CID 1171457

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

3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1171457) has the molecular formula C30H32N6O2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1171457
• Molecular Formula: C30H32N6O2
• Molecular Weight: 508.63 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
• InChI: InChI=1S/C30H32N6O2/c1-21-15-22(2)27-17-25(30(37)31-28(27)16-21)19-35(14-13-23-7-5-4-6-8-23)20-29-32-33-34-36(29)18-24-9-11-26(38-3)12-10-24/h4-12,15-17H,13-14,18-20H2,1-3H3,(H,31,37)
• InChIKey: BNLROHLHHXWCLO-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1171457) is 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(CCc2ccccc2)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1.

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

The InChIKey is BNLROHLHHXWCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O2/c1-21-15-22(2)27-17-25(30(37)31-28(27)16-21)19-35(14-13-23-7-5-4-6-8-23)20-29-32-33-34-36(29)18-24-9-11-26(38-3)12-10-24/h4-12,15-17H,13-14,18-20H2,1-3H3,(H,31,37).

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

3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 508.63 g/mol, XLogP of 4.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).