3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C33H37N7O — CID 3187003

About 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3187003) has the molecular formula C33H37N7O and a molecular weight of 547.71 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3187003
• Molecular Formula: C33H37N7O
• Molecular Weight: 547.71 g/mol
• Exact Mass: 547.31
• IUPAC Name: 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
• InChI: InChI=1S/C33H37N7O/c1-23-15-16-28-26(21-23)22-27(32(41)34-28)30(31-35-36-37-40(31)33(2,3)4)39-19-17-38(18-20-39)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21-22,29-30H,17-20H2,1-4H3,(H,34,41)
• InChIKey: MFBQWMGEVOMLKL-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.71
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3187003) is 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1.

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

The InChIKey is MFBQWMGEVOMLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O/c1-23-15-16-28-26(21-23)22-27(32(41)34-28)30(31-35-36-37-40(31)33(2,3)4)39-19-17-38(18-20-39)29(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,21-22,29-30H,17-20H2,1-4H3,(H,34,41).

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

3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 547.71 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-benzhydrylpiperazin-1-yl)-(1-tert-butyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3187003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).