3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H36N6O — CID 1464982

About 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1464982) has the molecular formula C28H36N6O and a molecular weight of 472.64 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1464982
• Molecular Formula: C28H36N6O
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.30
• IUPAC Name: 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H36N6O/c1-7-25(26-30-31-32-34(26)28(4,5)6)33(14-13-21-11-9-8-10-12-21)18-23-17-22-15-19(2)20(3)16-24(22)29-27(23)35/h8-12,15-17,25H,7,13-14,18H2,1-6H3,(H,29,35)/t25-/m1/s1
• InChIKey: ZCXIWIKBIYXYAG-RUZDIDTESA-N
• XLogP: 5.08
• 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	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1464982) is 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CC[C@H](c1nnnn1C(C)(C)C)N(CCc1ccccc1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

The InChIKey is ZCXIWIKBIYXYAG-RUZDIDTESA-N. The full InChI is InChI=1S/C28H36N6O/c1-7-25(26-30-31-32-34(26)28(4,5)6)33(14-13-21-11-9-8-10-12-21)18-23-17-22-15-19(2)20(3)16-24(22)29-27(23)35/h8-12,15-17,25H,7,13-14,18H2,1-6H3,(H,29,35)/t25-/m1/s1.

What are the key properties of 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one?

3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 472.64 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-(2-phenylethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1464982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).