[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate

C50H65N7O10 — CID 88839500

IUPAC[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate
SMILESCOc1cccc2[nH]cc(C(=O)OC3CC4CCC3C(C(=O)NC(=O)C3C5CCC(CC5OC(=O)c5c[nH]c6cccc(OC)c56)C3C(=O)NCCCN(C)C)C4C(=O)NCCCN(C)C)c12
InChIInChI=1S/C50H65N7O10/c1-56(2)21-9-19-51-45(58)39-27-15-17-29(37(23-27)66-49(62)31-25-53-33-11-7-13-35(64-5)41(31)33)43(39)47(60)55-48(61)44-30-18-16-28(40(44)46(59)52-20-10-22-57(3)4)24-38(30)67-50(63)32-26-54-34-12-8-14-36(65-6)42(32)34/h7-8,11-14,25-30,37-40,43-44,53-54H,9-10,15-24H2,1-6H3,(H,51,58)(H,52,59)(H,55,60,61)
InChIKeyDYAOANMPMVYCSL-UHFFFAOYSA-N
MW924.11 g/mol
LogP4.52
Rot. Bonds18

About [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate

[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate (PubChem CID 88839500) has the molecular formula C50H65N7O10 and a molecular weight of 924.11 g/mol. Its IUPAC name is [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate.

Molecular Properties

Compound Name[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate
PubChem CID88839500
Molecular FormulaC50H65N7O10
Molecular Weight924.11 g/mol
Exact Mass923.48
IUPAC Name[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate
SMILESCOc1cccc2[nH]cc(C(=O)OC3CC4CCC3C(C(=O)NC(=O)C3C5CCC(CC5OC(=O)c5c[nH]c6cccc(OC)c56)C3C(=O)NCCCN(C)C)C4C(=O)NCCCN(C)C)c12
InChIInChI=1S/C50H65N7O10/c1-56(2)21-9-19-51-45(58)39-27-15-17-29(37(23-27)66-49(62)31-25-53-33-11-7-13-35(64-5)41(31)33)43(39)47(60)55-48(61)44-30-18-16-28(40(44)46(59)52-20-10-22-57(3)4)24-38(30)67-50(63)32-26-54-34-12-8-14-36(65-6)42(32)34/h7-8,11-14,25-30,37-40,43-44,53-54H,9-10,15-24H2,1-6H3,(H,51,58)(H,52,59)(H,55,60,61)
InChIKeyDYAOANMPMVYCSL-UHFFFAOYSA-N
XLogP4.52
TPSA213.49 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.11
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate?
The IUPAC name of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate (CID 88839500) is [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate.
What is the SMILES notation for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate?
The canonical SMILES for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate is COc1cccc2[nH]cc(C(=O)OC3CC4CCC3C(C(=O)NC(=O)C3C5CCC(CC5OC(=O)c5c[nH]c6cccc(OC)c56)C3C(=O)NCCCN(C)C)C4C(=O)NCCCN(C)C)c12.
What is the InChIKey of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate?
The InChIKey is DYAOANMPMVYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N7O10/c1-56(2)21-9-19-51-45(58)39-27-15-17-29(37(23-27)66-49(62)31-25-53-33-11-7-13-35(64-5)41(31)33)43(39)47(60)55-48(61)44-30-18-16-28(40(44)46(59)52-20-10-22-57(3)4)24-38(30)67-50(63)32-26-54-34-12-8-14-36(65-6)42(32)34/h7-8,11-14,25-30,37-40,43-44,53-54H,9-10,15-24H2,1-6H3,(H,51,58)(H,52,59)(H,55,60,61).
What are the key properties of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate?
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate has a molecular weight of 924.11 g/mol, XLogP of 4.52, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(4-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 4-methoxy-1H-indole-3-carboxylate is sourced from PubChem (CID 88839500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).