3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

C29H30ClN7O2 — CID 1471251

About 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1471251) has the molecular formula C29H30ClN7O2 and a molecular weight of 544.06 g/mol. Its IUPAC name is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 1471251
• Molecular Formula: C29H30ClN7O2
• Molecular Weight: 544.06 g/mol
• Exact Mass: 543.21
• IUPAC Name: 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1
• InChI: InChI=1S/C29H30ClN7O2/c1-3-20-7-9-25-21(15-20)16-24(29(38)31-25)27(28-32-33-34-37(28)18-23-5-4-14-39-23)36-12-10-35(11-13-36)26-17-22(30)8-6-19(26)2/h4-9,14-17,27H,3,10-13,18H2,1-2H3,(H,31,38)/t27-/m0/s1
• InChIKey: OQQYFSOOLVDYOU-MHZLTWQESA-N
• XLogP: 4.59
• TPSA: 96.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.06
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one (CID 1471251) is 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4cc(Cl)ccc4C)CC3)cc2c1.

What is the InChIKey of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is OQQYFSOOLVDYOU-MHZLTWQESA-N. The full InChI is InChI=1S/C29H30ClN7O2/c1-3-20-7-9-25-21(15-20)16-24(29(38)31-25)27(28-32-33-34-37(28)18-23-5-4-14-39-23)36-12-10-35(11-13-36)26-17-22(30)8-6-19(26)2/h4-9,14-17,27H,3,10-13,18H2,1-2H3,(H,31,38)/t27-/m0/s1.

What are the key properties of 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 544.06 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1471251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).