3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C30H37N7O — CID 1148619

About 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1148619) 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]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1148619
• 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]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C
• InChI: InChI=1S/C30H37N7O/c1-21-17-24-19-26(30(38)31-27(24)18-22(21)2)28(29-32-33-34-37(29)25-11-7-4-8-12-25)36-15-13-35(14-16-36)20-23-9-5-3-6-10-23/h3,5-6,9-10,17-19,25,28H,4,7-8,11-16,20H2,1-2H3,(H,31,38)/t28-/m1/s1
• InChIKey: GKODZIVTIUSJLB-MUUNZHRXSA-N
• XLogP: 4.54
• 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	511.67
LogP ≤ 5	4.54
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]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1148619) is 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(Cc4ccccc4)CC3)c(=O)[nH]c2cc1C.

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

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

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

3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 511.67 g/mol, XLogP of 4.54, 6 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]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).