3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C30H37N7O2 — CID 1145284

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145284) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145284
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1
• InChI: InChI=1S/C30H37N7O2/c1-20-13-14-22-19-24(30(38)31-27(22)21(20)2)28(29-32-33-34-37(29)23-9-5-4-6-10-23)36-17-15-35(16-18-36)25-11-7-8-12-26(25)39-3/h7-8,11-14,19,23,28H,4-6,9-10,15-18H2,1-3H3,(H,31,38)/t28-/m0/s1
• InChIKey: QMDNXHQBAHEPBU-NDEPHWFRSA-N
• XLogP: 4.56
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145284) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is COc1ccccc1N1CCN([C@@H](c2cc3ccc(C)c(C)c3[nH]c2=O)c2nnnn2C2CCCCC2)CC1.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is QMDNXHQBAHEPBU-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-20-13-14-22-19-24(30(38)31-27(22)21(20)2)28(29-32-33-34-37(29)23-9-5-4-6-10-23)36-17-15-35(16-18-36)25-11-7-8-12-26(25)39-3/h7-8,11-14,19,23,28H,4-6,9-10,15-18H2,1-3H3,(H,31,38)/t28-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).