3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

C28H36N6O — CID 3199208

About 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 3199208) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 3199208
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(CC)c3nnnn3C(C)(C)C)cc2c1
• InChI: InChI=1S/C28H36N6O/c1-7-20-13-14-24-22(15-20)16-23(27(35)29-24)18-33(17-21-11-9-19(3)10-12-21)25(8-2)26-30-31-32-34(26)28(4,5)6/h9-16,25H,7-8,17-18H2,1-6H3,(H,29,35)
• InChIKey: OBCSILAVKKLLTP-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 3199208) is 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(CC)c3nnnn3C(C)(C)C)cc2c1.

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

The InChIKey is OBCSILAVKKLLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O/c1-7-20-13-14-24-22(15-20)16-23(27(35)29-24)18-33(17-21-11-9-19(3)10-12-21)25(8-2)26-30-31-32-34(26)28(4,5)6/h9-16,25H,7-8,17-18H2,1-6H3,(H,29,35).

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

3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 472.64 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).