3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

C30H39N7O — CID 1159303

About 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159303) has the molecular formula C30H39N7O and a molecular weight of 513.69 g/mol. Its IUPAC name is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159303
• Molecular Formula: C30H39N7O
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.32
• IUPAC Name: 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1
• InChI: InChI=1S/C30H39N7O/c1-8-30(6,7)37-28(32-33-34-37)27(24-18-23-16-20(3)21(4)17-25(23)31-29(24)38)36-14-12-35(13-15-36)26-11-9-10-19(2)22(26)5/h9-11,16-18,27H,8,12-15H2,1-7H3,(H,31,38)/t27-/m1/s1
• InChIKey: MIPRVTHLRDFEEX-HHHXNRCGSA-N
• XLogP: 4.80
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1159303) is 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)c(C)cc2[nH]c1=O)N1CCN(c2cccc(C)c2C)CC1.

What is the InChIKey of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is MIPRVTHLRDFEEX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H39N7O/c1-8-30(6,7)37-28(32-33-34-37)27(24-18-23-16-20(3)21(4)17-25(23)31-29(24)38)36-14-12-35(13-15-36)26-11-9-10-19(2)22(26)5/h9-11,16-18,27H,8,12-15H2,1-7H3,(H,31,38)/t27-/m1/s1.

What are the key properties of 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 513.69 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).