[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

C52H63N5O10 — CID 88839190

IUPAC[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
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(O)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(O)ccc3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C52H63N5O10/c1-56(2)25-9-23-53-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)58)45(41)49(62)55-50(63)46-36-20-16-32(42(46)48(61)54-24-10-26-57(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)59/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46,58-59H,9-10,15-16,19-20,23-28H2,1-4H3,(H,53,60)(H,54,61)(H,55,62,63)
InChIKeyRVSCAOMCQHOLDZ-UHFFFAOYSA-N
MW918.10 g/mol
LogP5.26
Rot. Bonds16

About [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

[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 (PubChem CID 88839190) has the molecular formula C52H63N5O10 and a molecular weight of 918.10 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID88839190
Molecular FormulaC52H63N5O10
Molecular Weight918.10 g/mol
Exact Mass917.46
IUPAC Name[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
SMILESCN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(O)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(O)ccc3ccccc23)C1C(=O)NCCCN(C)C
InChIInChI=1S/C52H63N5O10/c1-56(2)25-9-23-53-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)58)45(41)49(62)55-50(63)46-36-20-16-32(42(46)48(61)54-24-10-26-57(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)59/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46,58-59H,9-10,15-16,19-20,23-28H2,1-4H3,(H,53,60)(H,54,61)(H,55,62,63)
InChIKeyRVSCAOMCQHOLDZ-UHFFFAOYSA-N
XLogP5.26
TPSA203.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.10
LogP ≤ 55.26
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-(2-hydroxynaphthalene-1-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 2-hydroxynaphthalene-1-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-(2-hydroxynaphthalene-1-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 2-hydroxynaphthalene-1-carboxylate?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CN(C)CCCNC(=O)C1C2CCC(C(OC(=O)c3c(O)ccc4ccccc34)C2)C1C(=O)NC(=O)C1C2CCC(CC2OC(=O)c2c(O)ccc3ccccc23)C1C(=O)NCCCN(C)C.
What is the InChIKey of [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?
The InChIKey is RVSCAOMCQHOLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63N5O10/c1-56(2)25-9-23-53-47(60)41-31-15-19-35(39(27-31)66-51(64)43-33-13-7-5-11-29(33)17-21-37(43)58)45(41)49(62)55-50(63)46-36-20-16-32(42(46)48(61)54-24-10-26-57(3)4)28-40(36)67-52(65)44-34-14-8-6-12-30(34)18-22-38(44)59/h5-8,11-14,17-18,21-22,31-32,35-36,39-42,45-46,58-59H,9-10,15-16,19-20,23-28H2,1-4H3,(H,53,60)(H,54,61)(H,55,62,63).
What are the key properties of [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?
[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 has a molecular weight of 918.10 g/mol, XLogP of 5.26, 16 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-(2-hydroxynaphthalene-1-carbonyl)oxybicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-2-bicyclo[2.2.2]octanyl] 2-hydroxynaphthalene-1-carboxylate is sourced from PubChem (CID 88839190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).