5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide

C29H33N7O2S — CID 126540605

About 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide (PubChem CID 126540605) has the molecular formula C29H33N7O2S and a molecular weight of 543.70 g/mol. Its IUPAC name is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide
• PubChem CID: 126540605
• Molecular Formula: C29H33N7O2S
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.24
• IUPAC Name: 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide
• SMILES: Cc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1
• InChI: InChI=1S/C29H33N7O2S/c1-17-32-26-27(20-6-2-3-7-21(20)33-28(26)30)36(17)15-19-12-10-18(11-13-19)14-31-24(37)9-5-4-8-23-25-22(16-39-23)34-29(38)35-25/h2-3,6-7,10-13,22-23,25H,4-5,8-9,14-16H2,1H3,(H2,30,33)(H,31,37)(H2,34,35,38)/t22-,23-,25-/m1/s1
• InChIKey: KLTSJSINNZUELF-VDKIKQQVSA-N
• XLogP: 3.87
• TPSA: 126.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide?

The IUPAC name of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide (CID 126540605) is 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide.

What is the SMILES notation for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide?

The canonical SMILES for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide is Cc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@H]32)cc1.

What is the InChIKey of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide?

The InChIKey is KLTSJSINNZUELF-VDKIKQQVSA-N. The full InChI is InChI=1S/C29H33N7O2S/c1-17-32-26-27(20-6-2-3-7-21(20)33-28(26)30)36(17)15-19-12-10-18(11-13-19)14-31-24(37)9-5-4-8-23-25-22(16-39-23)34-29(38)35-25/h2-3,6-7,10-13,22-23,25H,4-5,8-9,14-16H2,1H3,(H2,30,33)(H,31,37)(H2,34,35,38)/t22-,23-,25-/m1/s1.

What are the key properties of 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide?

5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide has a molecular weight of 543.70 g/mol, XLogP of 3.87, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[4-[(4-amino-2-methylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methyl]pentanamide is sourced from PubChem (CID 126540605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).