3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C27H40N6O — CID 3204388

About 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3204388) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3204388
• Molecular Formula: C27H40N6O
• Molecular Weight: 464.66 g/mol
• Exact Mass: 464.33
• IUPAC Name: 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C27H40N6O/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(22-11-9-10-12-22)16-21-15-20-14-18(4)13-19(5)23(20)28-26(21)34/h13-15,17,22,24H,8-12,16H2,1-7H3,(H,28,34)
• InChIKey: XVCGLINRVZSSLO-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.66
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3204388) is 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1C(C(C)C)N(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C1CCCC1.

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

The InChIKey is XVCGLINRVZSSLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-8-27(6,7)33-25(29-30-31-33)24(17(2)3)32(22-11-9-10-12-22)16-21-15-20-14-18(4)13-19(5)23(20)28-26(21)34/h13-15,17,22,24H,8-12,16H2,1-7H3,(H,28,34).

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

3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 464.66 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclopentyl-[2-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3204388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).