3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one

C31H34N6O3 — CID 3150378

About 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one

3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3150378) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
• PubChem CID: 3150378
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc(CN(Cc2ccccc2)C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1
• InChI: InChI=1S/C31H34N6O3/c1-31(2,3)37-29(33-34-35-37)28(26-18-23-17-25(40-5)15-16-27(23)32-30(26)38)36(19-21-9-7-6-8-10-21)20-22-11-13-24(39-4)14-12-22/h6-18,28H,19-20H2,1-5H3,(H,32,38)
• InChIKey: UWRCWPJRSPNSKG-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one (CID 3150378) is 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc(CN(Cc2ccccc2)C(c2cc3cc(OC)ccc3[nH]c2=O)c2nnnn2C(C)(C)C)cc1.

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

The InChIKey is UWRCWPJRSPNSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-31(2,3)37-29(33-34-35-37)28(26-18-23-17-25(40-5)15-16-27(23)32-30(26)38)36(19-21-9-7-6-8-10-21)20-22-11-13-24(39-4)14-12-22/h6-18,28H,19-20H2,1-5H3,(H,32,38).

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

3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 538.65 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[benzyl-[(4-methoxyphenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3150378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).