3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H36N6O3 — CID 1160629

About 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160629) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1160629
• Molecular Formula: C25H36N6O3
• Molecular Weight: 468.60 g/mol
• Exact Mass: 468.28
• IUPAC Name: 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(C)C1CCCCC1
• InChI: InChI=1S/C25H36N6O3/c1-7-25(2,3)31-23(27-28-29-31)22(30(4)17-11-9-8-10-12-17)18-13-16-14-20(33-5)21(34-6)15-19(16)26-24(18)32/h13-15,17,22H,7-12H2,1-6H3,(H,26,32)/t22-/m0/s1
• InChIKey: WWCLVVQMJZRWIT-QFIPXVFZSA-N
• XLogP: 4.03
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160629) is 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@H](c1cc2cc(OC)c(OC)cc2[nH]c1=O)N(C)C1CCCCC1.

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

The InChIKey is WWCLVVQMJZRWIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-7-25(2,3)31-23(27-28-29-31)22(30(4)17-11-9-8-10-12-17)18-13-16-14-20(33-5)21(34-6)15-19(16)26-24(18)32/h13-15,17,22H,7-12H2,1-6H3,(H,26,32)/t22-/m0/s1.

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

3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 468.60 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[cyclohexyl(methyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).