3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C27H33N7O2 — CID 1159197

About 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1159197) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1159197
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1
• InChI: InChI=1S/C27H33N7O2/c1-5-32-10-12-33(13-11-32)25(23-16-22-19(3)14-18(2)15-24(22)28-27(23)35)26-29-30-31-34(26)17-20-6-8-21(36-4)9-7-20/h6-9,14-16,25H,5,10-13,17H2,1-4H3,(H,28,35)/t25-/m0/s1
• InChIKey: ICJYBNUBRXHXIT-VWLOTQADSA-N
• XLogP: 2.92
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1159197) is 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCN1CCN([C@@H](c2cc3c(C)cc(C)cc3[nH]c2=O)c2nnnn2Cc2ccc(OC)cc2)CC1.

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

The InChIKey is ICJYBNUBRXHXIT-VWLOTQADSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-5-32-10-12-33(13-11-32)25(23-16-22-19(3)14-18(2)15-24(22)28-27(23)35)26-29-30-31-34(26)17-20-6-8-21(36-4)9-7-20/h6-9,14-16,25H,5,10-13,17H2,1-4H3,(H,28,35)/t25-/m0/s1.

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

3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 487.61 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1159197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).