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

C30H34N6O2 — CID 1465491

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

3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1465491) has the molecular formula C30H34N6O2 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465491
• Molecular Formula: C30H34N6O2
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.27
• IUPAC Name: 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O
• InChI: InChI=1S/C30H34N6O2/c1-5-27(29-32-33-34-36(29)19-26-11-8-14-38-26)35(13-12-23-10-7-6-9-21(23)3)18-25-17-24-16-20(2)15-22(4)28(24)31-30(25)37/h6-11,14-17,27H,5,12-13,18-19H2,1-4H3,(H,31,37)/t27-/m0/s1
• InChIKey: JKDMVFJSQOIPJH-MHZLTWQESA-N
• XLogP: 5.28
• TPSA: 92.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1465491) is 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1Cc1ccco1)N(CCc1ccccc1C)Cc1cc2cc(C)cc(C)c2[nH]c1=O.

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

The InChIKey is JKDMVFJSQOIPJH-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N6O2/c1-5-27(29-32-33-34-36(29)19-26-11-8-14-38-26)35(13-12-23-10-7-6-9-21(23)3)18-25-17-24-16-20(2)15-22(4)28(24)31-30(25)37/h6-11,14-17,27H,5,12-13,18-19H2,1-4H3,(H,31,37)/t27-/m0/s1.

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

3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 510.64 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]-[2-(2-methylphenyl)ethyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).