3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C31H30N6O4 — CID 1470944

About 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1470944) has the molecular formula C31H30N6O4 and a molecular weight of 550.62 g/mol. Its IUPAC name is 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1470944
• Molecular Formula: C31H30N6O4
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.23
• IUPAC Name: 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)cc1
• InChI: InChI=1S/C31H30N6O4/c1-20-14-23-16-27(31(38)32-28(23)15-21(20)2)29(30-33-34-35-37(30)19-26-7-5-13-41-26)36(18-25-6-4-12-40-25)17-22-8-10-24(39-3)11-9-22/h4-16,29H,17-19H2,1-3H3,(H,32,38)/t29-/m0/s1
• InChIKey: BJOVXIQJPOZKCI-LJAQVGFWSA-N
• XLogP: 5.17
• TPSA: 115.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1470944) is 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccco2)[C@@H](c2cc3cc(C)c(C)cc3[nH]c2=O)c2nnnn2Cc2ccco2)cc1.

What is the InChIKey of 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is BJOVXIQJPOZKCI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H30N6O4/c1-20-14-23-16-27(31(38)32-28(23)15-21(20)2)29(30-33-34-35-37(30)19-26-7-5-13-41-26)36(18-25-6-4-12-40-25)17-22-8-10-24(39-3)11-9-22/h4-16,29H,17-19H2,1-3H3,(H,32,38)/t29-/m0/s1.

What are the key properties of 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 550.62 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1470944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).