3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

C30H32N6OS — CID 1074129

About 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1074129) has the molecular formula C30H32N6OS and a molecular weight of 524.69 g/mol. Its IUPAC name is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1074129
• Molecular Formula: C30H32N6OS
• Molecular Weight: 524.69 g/mol
• Exact Mass: 524.24
• IUPAC Name: 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(CCc3ccccc3)Cc3cccs3)cc2c1
• InChI: InChI=1S/C30H32N6OS/c1-21-13-14-27-23(18-21)19-26(30(37)31-27)28(29-32-33-34-36(29)24-10-5-6-11-24)35(20-25-12-7-17-38-25)16-15-22-8-3-2-4-9-22/h2-4,7-9,12-14,17-19,24,28H,5-6,10-11,15-16,20H2,1H3,(H,31,37)/t28-/m0/s1
• InChIKey: RROCSMSHXHAFCV-NDEPHWFRSA-N
• XLogP: 5.83
• 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	524.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one (CID 1074129) is 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C3CCCC3)N(CCc3ccccc3)Cc3cccs3)cc2c1.

What is the InChIKey of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is RROCSMSHXHAFCV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H32N6OS/c1-21-13-14-27-23(18-21)19-26(30(37)31-27)28(29-32-33-34-36(29)24-10-5-6-11-24)35(20-25-12-7-17-38-25)16-15-22-8-3-2-4-9-22/h2-4,7-9,12-14,17-19,24,28H,5-6,10-11,15-16,20H2,1H3,(H,31,37)/t28-/m0/s1.

What are the key properties of 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one?

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 524.69 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1074129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).