[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

C52H61Cl2N5O8 — CID 88839195

IUPAC[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
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Cl)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Cl)ccc3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C52H61Cl2N5O8/c1-58(2)25-9-23-55-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)53)45(41)49(62)57-50(63)46-36-20-16-32(42(46)48(61)56-24-10-26-59(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)54/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46H,9-10,15-16,19-20,23-28H2,1-4H3,(H,55,60)(H,56,61)(H,57,62,63)
InChIKeyGEICRLQRPPSJAQ-UHFFFAOYSA-N
MW954.99 g/mol
LogP7.15
Rot. Bonds16

About [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

[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 (PubChem CID 88839195) has the molecular formula C52H61Cl2N5O8 and a molecular weight of 954.99 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88839195
Molecular FormulaC52H61Cl2N5O8
Molecular Weight954.99 g/mol
Exact Mass953.39
IUPAC Name[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
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Cl)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Cl)ccc3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C52H61Cl2N5O8/c1-58(2)25-9-23-55-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)53)45(41)49(62)57-50(63)46-36-20-16-32(42(46)48(61)56-24-10-26-59(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)54/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46H,9-10,15-16,19-20,23-28H2,1-4H3,(H,55,60)(H,56,61)(H,57,62,63)
InChIKeyGEICRLQRPPSJAQ-UHFFFAOYSA-N
XLogP7.15
TPSA163.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.99
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(Cl)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(Cl)ccc3ccccc23)C1C(=O)NCCCN(C)C.
What is the InChIKey of [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?
The InChIKey is GEICRLQRPPSJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61Cl2N5O8/c1-58(2)25-9-23-55-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)53)45(41)49(62)57-50(63)46-36-20-16-32(42(46)48(61)56-24-10-26-59(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)54/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46H,9-10,15-16,19-20,23-28H2,1-4H3,(H,55,60)(H,56,61)(H,57,62,63).
What are the key properties of [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?
[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 has a molecular weight of 954.99 g/mol, XLogP of 7.15, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 88839195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).