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

C29H32N6O2 — CID 1465144

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

3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1465144) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)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-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465144
• Molecular Formula: C29H32N6O2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.26
• IUPAC Name: 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)cc1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C29H32N6O2/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-37-24)34(16-22-10-8-19(2)9-11-22)17-23-15-25-21(4)13-20(3)14-26(25)30-29(23)36/h6-15,27H,5,16-18H2,1-4H3,(H,30,36)/t27-/m1/s1
• InChIKey: ACPNYXFWXMXFAV-HHHXNRCGSA-N
• XLogP: 5.23
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)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-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1465144) is 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)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-methylphenyl)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-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccco1)N(Cc1ccc(C)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-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is ACPNYXFWXMXFAV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-5-27(28-31-32-33-35(28)18-24-7-6-12-37-24)34(16-22-10-8-19(2)9-11-22)17-23-15-25-21(4)13-20(3)14-26(25)30-29(23)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-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 496.62 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[(4-methylphenyl)methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).