3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

C27H32ClN7O — CID 28606465

About 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 28606465) has the molecular formula C27H32ClN7O and a molecular weight of 506.05 g/mol. Its IUPAC name is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 28606465
• Molecular Formula: C27H32ClN7O
• Molecular Weight: 506.05 g/mol
• Exact Mass: 505.24
• IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(Cl)c4)CC3)cc2c1
• InChI: InChI=1S/C27H32ClN7O/c1-5-18-9-10-23-19(15-18)16-22(26(36)29-23)24(25-30-31-32-35(25)27(2,3)4)34-13-11-33(12-14-34)21-8-6-7-20(28)17-21/h6-10,15-17,24H,5,11-14H2,1-4H3,(H,29,36)/t24-/m0/s1
• InChIKey: QZBBXYYYNAXAET-DEOSSOPVSA-N
• XLogP: 4.40
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.05
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 28606465) is 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N3CCN(c4cccc(Cl)c4)CC3)cc2c1.

What is the InChIKey of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is QZBBXYYYNAXAET-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H32ClN7O/c1-5-18-9-10-23-19(15-18)16-22(26(36)29-23)24(25-30-31-32-35(25)27(2,3)4)34-13-11-33(12-14-34)21-8-6-7-20(28)17-21/h6-10,15-17,24H,5,11-14H2,1-4H3,(H,29,36)/t24-/m0/s1.

What are the key properties of 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 506.05 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-tert-butyltetrazol-5-yl)-[4-(3-chlorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 28606465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).