3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C28H30N6O4 — CID 1464948

About 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1464948) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1464948
• Molecular Formula: C28H30N6O4
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.23
• IUPAC Name: 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C28H30N6O4/c1-4-24(27-30-31-32-34(27)18-22-11-8-12-38-22)33(16-19-9-6-5-7-10-19)17-21-13-20-14-25(36-2)26(37-3)15-23(20)29-28(21)35/h5-15,24H,4,16-18H2,1-3H3,(H,29,35)/t24-/m0/s1
• InChIKey: JLSHPKBFDTZZHO-DEOSSOPVSA-N
• XLogP: 4.33
• TPSA: 111.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1464948) is 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccco1)N(Cc1ccccc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

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

The InChIKey is JLSHPKBFDTZZHO-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H30N6O4/c1-4-24(27-30-31-32-34(27)18-22-11-8-12-38-22)33(16-19-9-6-5-7-10-19)17-21-13-20-14-25(36-2)26(37-3)15-23(20)29-28(21)35/h5-15,24H,4,16-18H2,1-3H3,(H,29,35)/t24-/m0/s1.

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

3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 514.59 g/mol, XLogP of 4.33, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).