N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide

C42H49Cl2F3N6O2 — CID 129204062

About N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide

N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide (PubChem CID 129204062) has the molecular formula C42H49Cl2F3N6O2 and a molecular weight of 797.79 g/mol. Its IUPAC name is N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide
• PubChem CID: 129204062
• Molecular Formula: C42H49Cl2F3N6O2
• Molecular Weight: 797.79 g/mol
• Exact Mass: 796.32
• IUPAC Name: N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide
• SMILES: O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5c(Cl)cccc5Cl)CC4)C3)ccc21)C12CCNCC1CCN2
• InChI: InChI=1S/C42H49Cl2F3N6O2/c43-36-3-1-4-37(44)35(36)26-51-20-13-40(14-21-51)15-22-52(28-40)25-29-5-10-38-33(23-29)34(30-6-8-32(9-7-30)55-42(45,46)47)27-53(38)19-2-16-49-39(54)41-12-18-48-24-31(41)11-17-50-41/h1,3-10,23,27,31,48,50H,2,11-22,24-26,28H2,(H,49,54)
• InChIKey: ZKRNXHVACBCQAU-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 73.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.79
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide?

The IUPAC name of N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide (CID 129204062) is N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide.

What is the SMILES notation for N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide?

The canonical SMILES for N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide is O=C(NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC4(CCN(Cc5c(Cl)cccc5Cl)CC4)C3)ccc21)C12CCNCC1CCN2.

What is the InChIKey of N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide?

The InChIKey is ZKRNXHVACBCQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49Cl2F3N6O2/c43-36-3-1-4-37(44)35(36)26-51-20-13-40(14-21-51)15-22-52(28-40)25-29-5-10-38-33(23-29)34(30-6-8-32(9-7-30)55-42(45,46)47)27-53(38)19-2-16-49-39(54)41-12-18-48-24-31(41)11-17-50-41/h1,3-10,23,27,31,48,50H,2,11-22,24-26,28H2,(H,49,54).

What are the key properties of N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide?

N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide has a molecular weight of 797.79 g/mol, XLogP of 7.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[[8-[(2,6-dichlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propyl]-1,2,3,3a,4,5,6,7-octahydropyrrolo[3,2-c]pyridine-7a-carboxamide is sourced from PubChem (CID 129204062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).