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

C30H39N7O2 — CID 1159441

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

3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159441) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159441
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 3-[(S)-[4-[(3-methoxyphenyl)methyl]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(Cc2cccc(OC)c2)CC1
• InChI: InChI=1S/C30H39N7O2/c1-7-30(4,5)37-28(32-33-34-37)27(25-18-23-15-20(2)21(3)16-26(23)31-29(25)38)36-13-11-35(12-14-36)19-22-9-8-10-24(17-22)39-6/h8-10,15-18,27H,7,11-14,19H2,1-6H3,(H,31,38)/t27-/m0/s1
• InChIKey: LNIXUEVSATVFOB-MHZLTWQESA-N
• XLogP: 4.19
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1159441) is 3-[(S)-[4-[(3-methoxyphenyl)methyl]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-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-[(3-methoxyphenyl)methyl]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(Cc2cccc(OC)c2)CC1.

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

The InChIKey is LNIXUEVSATVFOB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H39N7O2/c1-7-30(4,5)37-28(32-33-34-37)27(25-18-23-15-20(2)21(3)16-26(23)31-29(25)38)36-13-11-35(12-14-36)19-22-9-8-10-24(17-22)39-6/h8-10,15-18,27H,7,11-14,19H2,1-6H3,(H,31,38)/t27-/m0/s1.

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

3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 529.69 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).