3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

C28H35N7O2 — CID 3187416

About 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 3187416) has the molecular formula C28H35N7O2 and a molecular weight of 501.64 g/mol. Its IUPAC name is 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3187416
• Molecular Formula: C28H35N7O2
• Molecular Weight: 501.64 g/mol
• Exact Mass: 501.29
• IUPAC Name: 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccccc1N1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1
• InChI: InChI=1S/C28H35N7O2/c1-18-15-19(2)24-20(16-18)17-21(27(36)29-24)25(26-30-31-32-35(26)28(3,4)5)34-13-11-33(12-14-34)22-9-7-8-10-23(22)37-6/h7-10,15-17,25H,11-14H2,1-6H3,(H,29,36)
• InChIKey: GSKSETXGAZBZNP-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 3187416) is 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is COc1ccccc1N1CCN(C(c2cc3cc(C)cc(C)c3[nH]c2=O)c2nnnn2C(C)(C)C)CC1.

What is the InChIKey of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is GSKSETXGAZBZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O2/c1-18-15-19(2)24-20(16-18)17-21(27(36)29-24)25(26-30-31-32-35(26)28(3,4)5)34-13-11-33(12-14-34)22-9-7-8-10-23(22)37-6/h7-10,15-17,25H,11-14H2,1-6H3,(H,29,36).

What are the key properties of 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 501.64 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1-tert-butyltetrazol-5-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3187416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).