3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C31H33ClN6O — CID 3150040

About 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3150040) has the molecular formula C31H33ClN6O and a molecular weight of 541.10 g/mol. Its IUPAC name is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3150040
• Molecular Formula: C31H33ClN6O
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.24
• IUPAC Name: 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1
• InChI: InChI=1S/C31H33ClN6O/c1-5-21-15-16-27-24(17-21)18-25(30(39)33-27)28(29-34-35-36-38(29)31(2,3)4)37(19-22-11-7-6-8-12-22)20-23-13-9-10-14-26(23)32/h6-18,28H,5,19-20H2,1-4H3,(H,33,39)
• InChIKey: SYBVDODTGKRCSZ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 3150040) is 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1.

What is the InChIKey of 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is SYBVDODTGKRCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN6O/c1-5-21-15-16-27-24(17-21)18-25(30(39)33-27)28(29-34-35-36-38(29)31(2,3)4)37(19-22-11-7-6-8-12-22)20-23-13-9-10-14-26(23)32/h6-18,28H,5,19-20H2,1-4H3,(H,33,39).

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

3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 541.10 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(2-chlorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).