3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C29H32N6O3 — CID 3200955

About 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3200955) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3200955
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C29H32N6O3/c1-5-26(28-31-32-33-35(28)18-25-7-6-12-38-25)34(16-21-8-10-24(37-4)11-9-21)17-23-15-22-14-19(2)13-20(3)27(22)30-29(23)36/h6-15,26H,5,16-18H2,1-4H3,(H,30,36)
• InChIKey: AQHFERYIAFMFMT-UHFFFAOYSA-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-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3200955) is 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccco1)N(Cc1ccc(OC)cc1)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

What is the InChIKey of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

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

What are the key properties of 3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-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-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3200955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).