1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide

C30H45N3O3 — CID 171722556

IUPAC1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
SMILESO=C(NC1CC2CCC1C2)C1CC(C(=O)NC2CC3CCC2C3)CC(C(=O)NC2CC3CCC2C3)C1
InChIInChI=1S/C30H45N3O3/c34-28(31-25-10-16-1-4-19(25)7-16)22-13-23(29(35)32-26-11-17-2-5-20(26)8-17)15-24(14-22)30(36)33-27-12-18-3-6-21(27)9-18/h16-27H,1-15H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyHLLJOBDOECHRGG-UHFFFAOYSA-N
MW495.71 g/mol
LogP3.93
Rot. Bonds6

About 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide

1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide (PubChem CID 171722556) has the molecular formula C30H45N3O3 and a molecular weight of 495.71 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
PubChem CID171722556
Molecular FormulaC30H45N3O3
Molecular Weight495.71 g/mol
Exact Mass495.35
IUPAC Name1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide
SMILESO=C(NC1CC2CCC1C2)C1CC(C(=O)NC2CC3CCC2C3)CC(C(=O)NC2CC3CCC2C3)C1
InChIInChI=1S/C30H45N3O3/c34-28(31-25-10-16-1-4-19(25)7-16)22-13-23(29(35)32-26-11-17-2-5-20(26)8-17)15-24(14-22)30(36)33-27-12-18-3-6-21(27)9-18/h16-27H,1-15H2,(H,31,34)(H,32,35)(H,33,36)
InChIKeyHLLJOBDOECHRGG-UHFFFAOYSA-N
XLogP3.93
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.71
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]cyclohexanecarboxamide
CID 124786150
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 95118913
[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]urea
CID 98511353
(1S,6R)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962479
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-1-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 98112728
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-chloroacetamide
CID 14619230
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]propanamide
CID 98230994
N-(2-bicyclo[2.2.1]heptanyl)pyrrolidine-1-carboxamide
CID 115641993
3-amino-N-(2-bicyclo[2.2.1]heptanyl)bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119790629
N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropanamide
CID 98231847
(2R)-N-(2-bicyclo[2.2.1]heptanyl)-5-oxopyrrolidine-2-carboxamide
CID 126806435
N-(2-bicyclo[2.2.1]heptanyl)-4-hydroxypyrrolidine-2-carboxamide;hydrochloride
CID 119790639

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide (CID 171722556) is 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide is O=C(NC1CC2CCC1C2)C1CC(C(=O)NC2CC3CCC2C3)CC(C(=O)NC2CC3CCC2C3)C1.
What is the InChIKey of 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide?
The InChIKey is HLLJOBDOECHRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O3/c34-28(31-25-10-16-1-4-19(25)7-16)22-13-23(29(35)32-26-11-17-2-5-20(26)8-17)15-24(14-22)30(36)33-27-12-18-3-6-21(27)9-18/h16-27H,1-15H2,(H,31,34)(H,32,35)(H,33,36).
What are the key properties of 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide has a molecular weight of 495.71 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2-bicyclo[2.2.1]heptanyl)cyclohexane-1,3,5-tricarboxamide is sourced from PubChem (CID 171722556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).