3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

C29H35N7O3 — CID 1147844

About 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 1147844) has the molecular formula C29H35N7O3 and a molecular weight of 529.65 g/mol. Its IUPAC name is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 1147844
• Molecular Formula: C29H35N7O3
• Molecular Weight: 529.65 g/mol
• Exact Mass: 529.28
• IUPAC Name: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc(N2CCN([C@@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1
• InChI: InChI=1S/C29H35N7O3/c1-38-23-10-8-21(9-11-23)34-14-16-35(17-15-34)27(28-31-32-33-36(28)22-6-4-3-5-7-22)25-19-20-18-24(39-2)12-13-26(20)30-29(25)37/h8-13,18-19,22,27H,3-7,14-17H2,1-2H3,(H,30,37)/t27-/m0/s1
• InChIKey: LNZWHIMAVSBYTG-MHZLTWQESA-N
• XLogP: 3.95
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.65
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 1147844) is 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc(N2CCN([C@@H](c3cc4cc(OC)ccc4[nH]c3=O)c3nnnn3C3CCCCC3)CC2)cc1.

What is the InChIKey of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

The InChIKey is LNZWHIMAVSBYTG-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N7O3/c1-38-23-10-8-21(9-11-23)34-14-16-35(17-15-34)27(28-31-32-33-36(28)22-6-4-3-5-7-22)25-19-20-18-24(39-2)12-13-26(20)30-29(25)37/h8-13,18-19,22,27H,3-7,14-17H2,1-2H3,(H,30,37)/t27-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?

3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 529.65 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1147844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).