[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate

C50H65N7O12 — CID 88839595

IUPAC[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate
SMILESO=C(OC1CC2CCC1C(C(=O)NC(=O)C1C3CCC(CC3OC(=O)c3ccc([N+](=O)[O-])cc3)C1C(=O)NCCCN1CCCCC1)C2C(=O)NCCCN1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C50H65N7O12/c58-45(51-21-7-27-54-23-3-1-4-24-54)41-33-13-19-37(39(29-33)68-49(62)31-9-15-35(16-10-31)56(64)65)43(41)47(60)53-48(61)44-38-20-14-34(42(44)46(59)52-22-8-28-55-25-5-2-6-26-55)30-40(38)69-50(63)32-11-17-36(18-12-32)57(66)67/h9-12,15-18,33-34,37-44H,1-8,13-14,19-30H2,(H,51,58)(H,52,59)(H,53,60,61)
InChIKeyJQKSCSZRWGPGQM-UHFFFAOYSA-N
MW956.11 g/mol
LogP5.21
Rot. Bonds18

About [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate

[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate (PubChem CID 88839595) has the molecular formula C50H65N7O12 and a molecular weight of 956.11 g/mol. Its IUPAC name is [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate
PubChem CID88839595
Molecular FormulaC50H65N7O12
Molecular Weight956.11 g/mol
Exact Mass955.47
IUPAC Name[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate
SMILESO=C(OC1CC2CCC1C(C(=O)NC(=O)C1C3CCC(CC3OC(=O)c3ccc([N+](=O)[O-])cc3)C1C(=O)NCCCN1CCCCC1)C2C(=O)NCCCN1CCCCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C50H65N7O12/c58-45(51-21-7-27-54-23-3-1-4-24-54)41-33-13-19-37(39(29-33)68-49(62)31-9-15-35(16-10-31)56(64)65)43(41)47(60)53-48(61)44-38-20-14-34(42(44)46(59)52-22-8-28-55-25-5-2-6-26-55)30-40(38)69-50(63)32-11-17-36(18-12-32)57(66)67/h9-12,15-18,33-34,37-44H,1-8,13-14,19-30H2,(H,51,58)(H,52,59)(H,53,60,61)
InChIKeyJQKSCSZRWGPGQM-UHFFFAOYSA-N
XLogP5.21
TPSA249.73 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.11
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate with MolForge

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Related Compounds

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4-(4-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperazine-1-carboxamide
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1-(2-nitrophenyl)-N-(3-piperidin-1-ylpropyl)piperidine-4-carboxamide
CID 42119835
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CID 163549824
1-[3-(4-nitrophenoxy)propyl]pyrrolidine
CID 2232563
[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
2-[4-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 110830160
2-methyl-2-[2-(4-nitrophenoxy)phenoxy]-N-(3-pyrrolidin-1-ylpropyl)propanamide
CID 58929081
3-amino-N-(5-piperidin-1-ylpentyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119885437
3-amino-N-[4-(4-nitrophenyl)butyl]bicyclo[2.2.1]heptane-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate?
The IUPAC name of [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate (CID 88839595) is [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate.
What is the SMILES notation for [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate?
The canonical SMILES for [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate is O=C(OC1CC2CCC1C(C(=O)NC(=O)C1C3CCC(CC3OC(=O)c3ccc([N+](=O)[O-])cc3)C1C(=O)NCCCN1CCCCC1)C2C(=O)NCCCN1CCCCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate?
The InChIKey is JQKSCSZRWGPGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H65N7O12/c58-45(51-21-7-27-54-23-3-1-4-24-54)41-33-13-19-37(39(29-33)68-49(62)31-9-15-35(16-10-31)56(64)65)43(41)47(60)53-48(61)44-38-20-14-34(42(44)46(59)52-22-8-28-55-25-5-2-6-26-55)30-40(38)69-50(63)32-11-17-36(18-12-32)57(66)67/h9-12,15-18,33-34,37-44H,1-8,13-14,19-30H2,(H,51,58)(H,52,59)(H,53,60,61).
What are the key properties of [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate?
[6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate has a molecular weight of 956.11 g/mol, XLogP of 5.21, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[6-(4-nitrobenzoyl)oxy-3-(3-piperidin-1-ylpropylcarbamoyl)bicyclo[2.2.2]octane-2-carbonyl]carbamoyl]-5-(3-piperidin-1-ylpropylcarbamoyl)-2-bicyclo[2.2.2]octanyl] 4-nitrobenzoate is sourced from PubChem (CID 88839595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).