3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C31H29N7O3 — CID 3187215

About 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3187215) has the molecular formula C31H29N7O3 and a molecular weight of 547.62 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3187215
• Molecular Formula: C31H29N7O3
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.23
• IUPAC Name: 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2C(c2cc3ccc(C)cc3[nH]c2=O)N(Cc2cccnc2)Cc2ccco2)cc1
• InChI: InChI=1S/C31H29N7O3/c1-21-7-10-24-16-27(31(39)33-28(24)15-21)29(30-34-35-36-38(30)19-22-8-11-25(40-2)12-9-22)37(20-26-6-4-14-41-26)18-23-5-3-13-32-17-23/h3-17,29H,18-20H2,1-2H3,(H,33,39)
• InChIKey: IMAABOSKVUOIEY-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3187215) is 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2C(c2cc3ccc(C)cc3[nH]c2=O)N(Cc2cccnc2)Cc2ccco2)cc1.

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

The InChIKey is IMAABOSKVUOIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O3/c1-21-7-10-24-16-27(31(39)33-28(24)15-21)29(30-34-35-36-38(30)19-22-8-11-25(40-2)12-9-22)37(20-26-6-4-14-41-26)18-23-5-3-13-32-17-23/h3-17,29H,18-20H2,1-2H3,(H,33,39).

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

3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 547.62 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).