3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

C38H52Cl2N4O2 — CID 10439429

IUPAC3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyHNCXDNKKOJCVCN-UHFFFAOYSA-N
MW667.77 g/mol
LogP7.40
Rot. Bonds13

About 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide

3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 10439429) has the molecular formula C38H52Cl2N4O2 and a molecular weight of 667.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID10439429
Molecular FormulaC38H52Cl2N4O2
Molecular Weight667.77 g/mol
Exact Mass666.35
IUPAC Name3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIInChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46)
InChIKeyHNCXDNKKOJCVCN-UHFFFAOYSA-N
XLogP7.40
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.77
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 10439429) is 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is CN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2.
What is the InChIKey of 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is HNCXDNKKOJCVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52Cl2N4O2/c1-43-29-17-19-33(43)35(31(23-29)25-9-13-27(39)14-10-25)37(45)41-21-7-5-3-4-6-8-22-42-38(46)36-32(26-11-15-28(40)16-12-26)24-30-18-20-34(36)44(30)2/h9-16,29-36H,3-8,17-24H2,1-2H3,(H,41,45)(H,42,46).
What are the key properties of 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide?
3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 667.77 g/mol, XLogP of 7.40, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[8-[[3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]octyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 10439429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).