5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide

C37H55N11O6S — CID 146623188

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide (PubChem CID 146623188) has the molecular formula C37H55N11O6S and a molecular weight of 781.98 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide
• PubChem CID: 146623188
• Molecular Formula: C37H55N11O6S
• Molecular Weight: 781.98 g/mol
• Exact Mass: 781.41
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide
• SMILES: COc1cc2c(NC3CCCNC3)nc(N3CCCC3)nc2cc1OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1
• InChI: InChI=1S/C37H55N11O6S/c1-51-30-19-27-28(41-36(47-12-4-5-13-47)44-35(27)40-25-7-6-10-38-21-25)20-31(30)54-23-26-22-48(46-45-26)14-16-53-18-17-52-15-11-39-33(49)9-3-2-8-32-34-29(24-55-32)42-37(50)43-34/h19-20,22,25,29,32,34,38H,2-18,21,23-24H2,1H3,(H,39,49)(H,40,41,44)(H2,42,43,50)/t25?,29-,32-,34-/m0/s1
• InChIKey: QIGCYKATSZTQQO-WJIQQQKXSA-N
• XLogP: 2.45
• TPSA: 190.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.98
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide (CID 146623188) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide is COc1cc2c(NC3CCCNC3)nc(N3CCCC3)nc2cc1OCc1cn(CCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)nn1.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

The InChIKey is QIGCYKATSZTQQO-WJIQQQKXSA-N. The full InChI is InChI=1S/C37H55N11O6S/c1-51-30-19-27-28(41-36(47-12-4-5-13-47)44-35(27)40-25-7-6-10-38-21-25)20-31(30)54-23-26-22-48(46-45-26)14-16-53-18-17-52-15-11-39-33(49)9-3-2-8-32-34-29(24-55-32)42-37(50)43-34/h19-20,22,25,29,32,34,38H,2-18,21,23-24H2,1H3,(H,39,49)(H,40,41,44)(H2,42,43,50)/t25?,29-,32-,34-/m0/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide has a molecular weight of 781.98 g/mol, XLogP of 2.45, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[4-[[6-methoxy-4-(piperidin-3-ylamino)-2-pyrrolidin-1-ylquinazolin-7-yl]oxymethyl]triazol-1-yl]ethoxy]ethoxy]ethyl]pentanamide is sourced from PubChem (CID 146623188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).