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

C29H32N6O3 — CID 1465154

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

3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1465154) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465154
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C29H32N6O3/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-38-24)34(16-21-8-10-23(37-4)11-9-21)17-22-15-25-20(3)13-19(2)14-26(25)30-29(22)36/h6-15,27H,5,16-18H2,1-4H3,(H,30,36)/t27-/m1/s1
• InChIKey: PKKVZUCUANWSOA-HHHXNRCGSA-N
• XLogP: 4.93
• TPSA: 102.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1465154) is 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

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

The InChIKey is PKKVZUCUANWSOA-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-38-24)34(16-21-8-10-23(37-4)11-9-21)17-22-15-25-20(3)13-19(2)14-26(25)30-29(22)36/h6-15,27H,5,16-18H2,1-4H3,(H,30,36)/t27-/m1/s1.

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

3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 512.61 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methoxyphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).