3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C26H32N6OS — CID 1465101

About 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1465101) has the molecular formula C26H32N6OS and a molecular weight of 476.65 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1465101
• Molecular Formula: C26H32N6OS
• Molecular Weight: 476.65 g/mol
• Exact Mass: 476.24
• IUPAC Name: 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
• InChI: InChI=1S/C26H32N6OS/c1-4-24(25-28-29-30-32(25)20-8-5-6-9-20)31(16-21-10-7-11-34-21)15-19-14-22-18(3)12-17(2)13-23(22)27-26(19)33/h7,10-14,20,24H,4-6,8-9,15-16H2,1-3H3,(H,27,33)/t24-/m0/s1
• InChIKey: BWBGLMQYGSFQOV-DEOSSOPVSA-N
• XLogP: 5.46
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.65
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1465101) is 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is CC[C@@H](c1nnnn1C1CCCC1)N(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.

What is the InChIKey of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The InChIKey is BWBGLMQYGSFQOV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N6OS/c1-4-24(25-28-29-30-32(25)20-8-5-6-9-20)31(16-21-10-7-11-34-21)15-19-14-22-18(3)12-17(2)13-23(22)27-26(19)33/h7,10-14,20,24H,4-6,8-9,15-16H2,1-3H3,(H,27,33)/t24-/m0/s1.

What are the key properties of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?

3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 476.65 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1465101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).