N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide

C42H58N4O2 — CID 69312721

IUPACN,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide
SMILESCC(C)(CC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
InChIInChI=1S/C42H58N4O2/c1-42(2,41(48)44-31-17-13-29(14-18-31)24-26-46-38-21-22-39(46)35-10-6-5-9-34(35)38)27-40(47)43-30-15-11-28(12-16-30)23-25-45-36-19-20-37(45)33-8-4-3-7-32(33)36/h3-10,28-31,36-39H,11-27H2,1-2H3,(H,43,47)(H,44,48)/t28?,29?,30?,31?,36-,37+,38-,39+
InChIKeyQFAMQALHJJEFGS-RPWJNRQGSA-N
MW650.95 g/mol
LogP8.32
Rot. Bonds11

About N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide

N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide (PubChem CID 69312721) has the molecular formula C42H58N4O2 and a molecular weight of 650.95 g/mol. Its IUPAC name is N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide.

Molecular Properties

Compound NameN,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide
PubChem CID69312721
Molecular FormulaC42H58N4O2
Molecular Weight650.95 g/mol
Exact Mass650.46
IUPAC NameN,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide
SMILESCC(C)(CC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1
InChIInChI=1S/C42H58N4O2/c1-42(2,41(48)44-31-17-13-29(14-18-31)24-26-46-38-21-22-39(46)35-10-6-5-9-34(35)38)27-40(47)43-30-15-11-28(12-16-30)23-25-45-36-19-20-37(45)33-8-4-3-7-32(33)36/h3-10,28-31,36-39H,11-27H2,1-2H3,(H,43,47)(H,44,48)/t28?,29?,30?,31?,36-,37+,38-,39+
InChIKeyQFAMQALHJJEFGS-RPWJNRQGSA-N
XLogP8.32
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.95
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide?
The IUPAC name of N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide (CID 69312721) is N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide.
What is the SMILES notation for N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide?
The canonical SMILES for N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide is CC(C)(CC(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1)C(=O)NC1CCC(CCN2[C@@H]3CC[C@H]2c2ccccc23)CC1.
What is the InChIKey of N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide?
The InChIKey is QFAMQALHJJEFGS-RPWJNRQGSA-N. The full InChI is InChI=1S/C42H58N4O2/c1-42(2,41(48)44-31-17-13-29(14-18-31)24-26-46-38-21-22-39(46)35-10-6-5-9-34(35)38)27-40(47)43-30-15-11-28(12-16-30)23-25-45-36-19-20-37(45)33-8-4-3-7-32(33)36/h3-10,28-31,36-39H,11-27H2,1-2H3,(H,43,47)(H,44,48)/t28?,29?,30?,31?,36-,37+,38-,39+.
What are the key properties of N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide?
N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide has a molecular weight of 650.95 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-[2-[(1S,8R)-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-trien-11-yl]ethyl]cyclohexyl]-2,2-dimethylbutanediamide is sourced from PubChem (CID 69312721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).