3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C30H31N7O3 — CID 3182445

About 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182445) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3182445
• Molecular Formula: C30H31N7O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(O)cc3)CC2)cc1
• InChI: InChI=1S/C30H31N7O3/c1-20-3-12-27-22(17-20)18-26(30(39)31-27)28(36-15-13-35(14-16-36)23-6-8-24(38)9-7-23)29-32-33-34-37(29)19-21-4-10-25(40-2)11-5-21/h3-12,17-18,28,38H,13-16,19H2,1-2H3,(H,31,39)
• InChIKey: ABDNSQVXAVPKQV-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 112.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 3182445) is 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2C(c2cc3cc(C)ccc3[nH]c2=O)N2CCN(c3ccc(O)cc3)CC2)cc1.

What is the InChIKey of 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is ABDNSQVXAVPKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-20-3-12-27-22(17-20)18-26(30(39)31-27)28(36-15-13-35(14-16-36)23-6-8-24(38)9-7-23)29-32-33-34-37(29)19-21-4-10-25(40-2)11-5-21/h3-12,17-18,28,38H,13-16,19H2,1-2H3,(H,31,39).

What are the key properties of 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 537.62 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-hydroxyphenyl)piperazin-1-yl]-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).