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

C28H33N7O — CID 1145245

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145245) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145245
• Molecular Formula: C28H33N7O
• Molecular Weight: 483.62 g/mol
• Exact Mass: 483.27
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C28H33N7O/c1-19-12-13-21-18-24(28(36)29-25(21)20(19)2)26(27-30-31-32-35(27)23-10-6-7-11-23)34-16-14-33(15-17-34)22-8-4-3-5-9-22/h3-5,8-9,12-13,18,23,26H,6-7,10-11,14-17H2,1-2H3,(H,29,36)/t26-/m0/s1
• InChIKey: IFSAFGKXKPKCDA-SANMLTNESA-N
• XLogP: 4.16
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.62
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145245) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1C.

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

The InChIKey is IFSAFGKXKPKCDA-SANMLTNESA-N. The full InChI is InChI=1S/C28H33N7O/c1-19-12-13-21-18-24(28(36)29-25(21)20(19)2)26(27-30-31-32-35(27)23-10-6-7-11-23)34-16-14-33(15-17-34)22-8-4-3-5-9-22/h3-5,8-9,12-13,18,23,26H,6-7,10-11,14-17H2,1-2H3,(H,29,36)/t26-/m0/s1.

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

3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 483.62 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).