3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C27H34N6OS — CID 1436854

About 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1436854) has the molecular formula C27H34N6OS and a molecular weight of 490.68 g/mol. Its IUPAC name is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1436854
• Molecular Formula: C27H34N6OS
• Molecular Weight: 490.68 g/mol
• Exact Mass: 490.25
• IUPAC Name: 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc12
• InChI: InChI=1S/C27H34N6OS/c1-17(2)25(26-29-30-31-33(26)21-8-5-6-9-21)32(16-22-10-7-13-35-22)15-20-14-23-18(3)11-12-19(4)24(23)28-27(20)34/h7,10-14,17,21,25H,5-6,8-9,15-16H2,1-4H3,(H,28,34)/t25-/m1/s1
• InChIKey: TUBWJDJSIWWKJE-RUZDIDTESA-N
• XLogP: 5.71
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1436854) is 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3cccs3)[C@@H](c3nnnn3C3CCCC3)C(C)C)cc12.

What is the InChIKey of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is TUBWJDJSIWWKJE-RUZDIDTESA-N. The full InChI is InChI=1S/C27H34N6OS/c1-17(2)25(26-29-30-31-33(26)21-8-5-6-9-21)32(16-22-10-7-13-35-22)15-20-14-23-18(3)11-12-19(4)24(23)28-27(20)34/h7,10-14,17,21,25H,5-6,8-9,15-16H2,1-4H3,(H,28,34)/t25-/m1/s1.

What are the key properties of 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 490.68 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).