3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C30H37N7O — CID 1148267

About 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1148267) has the molecular formula C30H37N7O and a molecular weight of 511.67 g/mol. Its IUPAC name is 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1148267
• Molecular Formula: C30H37N7O
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.31
• IUPAC Name: 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C30H37N7O/c1-2-22-13-14-27-24(19-22)20-26(30(38)31-27)28(29-32-33-34-37(29)25-11-7-4-8-12-25)36-17-15-35(16-18-36)21-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19-20,25,28H,2,4,7-8,11-12,15-18,21H2,1H3,(H,31,38)/t28-/m1/s1
• InChIKey: BAXQVBFSAJZHGS-MUUNZHRXSA-N
• XLogP: 4.49
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 1148267) is 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)cc2c1.

What is the InChIKey of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is BAXQVBFSAJZHGS-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N7O/c1-2-22-13-14-27-24(19-22)20-26(30(38)31-27)28(29-32-33-34-37(29)25-11-7-4-8-12-25)36-17-15-35(16-18-36)21-23-9-5-3-6-10-23/h3,5-6,9-10,13-14,19-20,25,28H,2,4,7-8,11-12,15-18,21H2,1H3,(H,31,38)/t28-/m1/s1.

What are the key properties of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 511.67 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).