[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate

C46H57N7O8 — CID 54364678

IUPAC[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate
SMILESCN(C)CCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C46H57N7O8/c1-52(2)17-9-15-47-41(54)37-25-19-29(35(21-25)60-45(58)31-23-49-33-13-7-5-11-27(31)33)39(37)43(56)51-44(57)40-30-20-26(38(40)42(55)48-16-10-18-53(3)4)22-36(30)61-46(59)32-24-50-34-14-8-6-12-28(32)34/h5-8,11-14,23-26,29-30,35-40,49-50H,9-10,15-22H2,1-4H3,(H,47,54)(H,48,55)(H,51,56,57)
InChIKeyUOYLCVYOJBCORL-UHFFFAOYSA-N
MW836.00 g/mol
LogP3.72
Rot. Bonds16

About [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate

[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate (PubChem CID 54364678) has the molecular formula C46H57N7O8 and a molecular weight of 836.00 g/mol. Its IUPAC name is [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate.

Molecular Properties

Compound Name[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate
PubChem CID54364678
Molecular FormulaC46H57N7O8
Molecular Weight836.00 g/mol
Exact Mass835.43
IUPAC Name[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate
SMILESCN(C)CCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C46H57N7O8/c1-52(2)17-9-15-47-41(54)37-25-19-29(35(21-25)60-45(58)31-23-49-33-13-7-5-11-27(31)33)39(37)43(56)51-44(57)40-30-20-26(38(40)42(55)48-16-10-18-53(3)4)22-36(30)61-46(59)32-24-50-34-14-8-6-12-28(32)34/h5-8,11-14,23-26,29-30,35-40,49-50H,9-10,15-22H2,1-4H3,(H,47,54)(H,48,55)(H,51,56,57)
InChIKeyUOYLCVYOJBCORL-UHFFFAOYSA-N
XLogP3.72
TPSA195.03 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500836.00
LogP ≤ 53.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate with MolForge

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Related Compounds

[6-[[6-(1H-indole-3-carbonyloxy)-3-[3-(propan-2-ylamino)propylcarbamoyl]bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-5-[3-(propan-2-ylamino)propylcarbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate;hydrochloride
CID 88836402
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(5-methoxy-1H-indole-3-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 5-methoxy-1H-indole-3-carboxylate
CID 88839255
[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
[6-[[6-(2-bromo-1H-indole-3-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-bromo-1H-indole-3-carboxylate;hydrochloride
CID 88838977
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(2-hydroxynaphthalene-1-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 2-hydroxynaphthalene-1-carboxylate
CID 88839190
[6-[[6-(2-chloronaphthalene-1-carbonyl)oxy-3-[3-(dimethylamino)propylcarbamoyl]bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-[3-(dimethylamino)propylcarbamoyl]-2-bicyclo[2.2.2]octanyl] 2-chloronaphthalene-1-carboxylate
CID 88839195
N-[3-(dimethylamino)propyl]-1-[2-(1H-indol-3-yl)acetyl]piperidine-4-carboxamide
CID 113003574
[(1R,5S,6R)-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] 1H-indole-3-carboxylate
CID 23376538
1-azatricyclo[3.3.1.13,7]decan-4-yl 1H-indole-3-carboxylate
CID 25050290
ethane;methyl 1H-indole-3-carboxylate
CID 143850313
N-[3-(dimethylamino)propyl]-2-oxo-1H-quinoline-4-carboxamide
CID 110694434
(3R,5S)-N-[3-(dimethylamino)propyl]-1-(1H-indol-3-ylmethyl)-5-(pyridin-3-yloxymethyl)piperidine-3-carboxamide
CID 56852967

Frequently Asked Questions

What is the IUPAC name of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate?
The IUPAC name of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate (CID 54364678) is [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate.
What is the SMILES notation for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate?
The canonical SMILES for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate is CN(C)CCCNC(=O)C1C2CC(OC(=O)c3c[nH]c4ccccc34)C(C2)C1C(=O)NC(=O)C1C2CC(CC2OC(=O)c2c[nH]c3ccccc23)C1C(=O)NCCCN(C)C.
What is the InChIKey of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate?
The InChIKey is UOYLCVYOJBCORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N7O8/c1-52(2)17-9-15-47-41(54)37-25-19-29(35(21-25)60-45(58)31-23-49-33-13-7-5-11-27(31)33)39(37)43(56)51-44(57)40-30-20-26(38(40)42(55)48-16-10-18-53(3)4)22-36(30)61-46(59)32-24-50-34-14-8-6-12-28(32)34/h5-8,11-14,23-26,29-30,35-40,49-50H,9-10,15-22H2,1-4H3,(H,47,54)(H,48,55)(H,51,56,57).
What are the key properties of [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate?
[5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate has a molecular weight of 836.00 g/mol, XLogP of 3.72, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(dimethylamino)propylcarbamoyl]-6-[[3-[3-(dimethylamino)propylcarbamoyl]-6-(1H-indole-3-carbonyloxy)bicyclo[2.2.1]heptane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl] 1H-indole-3-carboxylate is sourced from PubChem (CID 54364678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).