3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C30H34N6OS — CID 28503367

About 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 28503367) has the molecular formula C30H34N6OS and a molecular weight of 526.71 g/mol. Its IUPAC name is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 28503367
• Molecular Formula: C30H34N6OS
• Molecular Weight: 526.71 g/mol
• Exact Mass: 526.25
• IUPAC Name: 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[nH]c1=O)N(Cc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C30H34N6OS/c1-6-30(4,5)36-28(32-33-34-36)27(25-17-24-21(3)15-20(2)16-26(24)31-29(25)37)35(19-23-13-10-14-38-23)18-22-11-8-7-9-12-22/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m1/s1
• InChIKey: IYCMQIKRSWMLDF-HHHXNRCGSA-N
• XLogP: 6.13
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.71
LogP ≤ 5	6.13
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]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 28503367) is 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-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]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is CCC(C)(C)n1nnnc1[C@@H](c1cc2c(C)cc(C)cc2[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]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is IYCMQIKRSWMLDF-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34N6OS/c1-6-30(4,5)36-28(32-33-34-36)27(25-17-24-21(3)15-20(2)16-26(24)31-29(25)37)35(19-23-13-10-14-38-23)18-22-11-8-7-9-12-22/h7-17,27H,6,18-19H2,1-5H3,(H,31,37)/t27-/m1/s1.

What are the key properties of 3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[(R)-[benzyl(thiophen-2-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 526.71 g/mol, XLogP of 6.13, 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]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 28503367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).