3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

C29H32N6OS — CID 28606392

About 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 28606392) has the molecular formula C29H32N6OS and a molecular weight of 512.68 g/mol. Its IUPAC name is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 28606392
• Molecular Formula: C29H32N6OS
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.24
• IUPAC Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C29H32N6OS/c1-5-29(3,4)35-27(31-32-33-35)26(24-17-22-16-20(2)13-14-25(22)30-28(24)36)34(19-23-12-9-15-37-23)18-21-10-7-6-8-11-21/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)/t26-/m1/s1
• InChIKey: HUTUXXCPFKLPMS-AREMUKBSSA-N
• XLogP: 5.82
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one (CID 28606392) is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2cc(C)ccc2[nH]c1=O)N(Cc1ccccc1)Cc1cccs1.

What is the InChIKey of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is HUTUXXCPFKLPMS-AREMUKBSSA-N. The full InChI is InChI=1S/C29H32N6OS/c1-5-29(3,4)35-27(31-32-33-35)26(24-17-22-16-20(2)13-14-25(22)30-28(24)36)34(19-23-12-9-15-37-23)18-21-10-7-6-8-11-21/h6-17,26H,5,18-19H2,1-4H3,(H,30,36)/t26-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one?

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 512.68 g/mol, XLogP of 5.82, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28606392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).