3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

C31H34N6O2 — CID 28606867

About 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 28606867) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 28606867
• Molecular Formula: C31H34N6O2
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.27
• IUPAC Name: 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccccc2)[C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1
• InChI: InChI=1S/C31H34N6O2/c1-21-11-14-24-18-26(30(38)32-27(24)17-21)28(29-33-34-35-37(29)31(2,3)4)36(19-22-9-7-6-8-10-22)20-23-12-15-25(39-5)16-13-23/h6-18,28H,19-20H2,1-5H3,(H,32,38)/t28-/m1/s1
• InChIKey: GRDZMINSFWIPOW-MUUNZHRXSA-N
• XLogP: 5.38
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 28606867) is 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2)[C@H](c2cc3ccc(C)cc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1.

What is the InChIKey of 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

The InChIKey is GRDZMINSFWIPOW-MUUNZHRXSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21-11-14-24-18-26(30(38)32-27(24)17-21)28(29-33-34-35-37(29)31(2,3)4)36(19-22-9-7-6-8-10-22)20-23-12-15-25(39-5)16-13-23/h6-18,28H,19-20H2,1-5H3,(H,32,38)/t28-/m1/s1.

What are the key properties of 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one?

3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).