3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

C26H36N6O — CID 40603314

About 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 40603314) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 40603314
• Molecular Formula: C26H36N6O
• Molecular Weight: 448.62 g/mol
• Exact Mass: 448.30
• IUPAC Name: 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1
• InChI: InChI=1S/C26H36N6O/c1-17-14-18(2)23-19(15-17)16-22(26(33)27-23)24(31(3)20-10-6-4-7-11-20)25-28-29-30-32(25)21-12-8-5-9-13-21/h14-16,20-21,24H,4-13H2,1-3H3,(H,27,33)/t24-/m0/s1
• InChIKey: MRMQZODRQCRGQW-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 40603314) is 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C3CCCCC3)N(C)C3CCCCC3)cc2c1.

What is the InChIKey of 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is MRMQZODRQCRGQW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H36N6O/c1-17-14-18(2)23-19(15-17)16-22(26(33)27-23)24(31(3)20-10-6-4-7-11-20)25-28-29-30-32(25)21-12-8-5-9-13-21/h14-16,20-21,24H,4-13H2,1-3H3,(H,27,33)/t24-/m0/s1.

What are the key properties of 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 448.62 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 40603314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).