N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide

C38H56N2O2 — CID 171722197

IUPACN-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC(C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H56N2O2/c41-34(37-16-25-4-26(17-37)6-27(5-25)18-37)39-32-10-31(36-13-22-1-23(14-36)3-24(2-22)15-36)11-33(12-32)40-35(42)38-19-28-7-29(20-38)9-30(8-28)21-38/h22-33H,1-21H2,(H,39,41)(H,40,42)
InChIKeyICXZMKCVYSTYHR-UHFFFAOYSA-N
MW572.88 g/mol
LogP7.41
Rot. Bonds5

About N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide

N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide (PubChem CID 171722197) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide
PubChem CID171722197
Molecular FormulaC38H56N2O2
Molecular Weight572.88 g/mol
Exact Mass572.43
IUPAC NameN-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide
SMILESO=C(NC1CC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC(C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C38H56N2O2/c41-34(37-16-25-4-26(17-37)6-27(5-25)18-37)39-32-10-31(36-13-22-1-23(14-36)3-24(2-22)15-36)11-33(12-32)40-35(42)38-19-28-7-29(20-38)9-30(8-28)21-38/h22-33H,1-21H2,(H,39,41)(H,40,42)
InChIKeyICXZMKCVYSTYHR-UHFFFAOYSA-N
XLogP7.41
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 57.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide
CID 171722471
cis-(1S,3R)-3-(adamantane-1-carbonylamino)cyclopentane-1-carboxylic acid
CID 120677052
N-[(1R,3R)-3-methylcyclohexyl]adamantane-1-carboxamide
CID 94043121
N-[(3S)-5-oxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 95984977
N-[4-(adamantane-1-carbonylamino)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl]adamantane-1-carboxamide
CID 171722406
4-(adamantane-1-carbonylamino)-N-cyclohexylpiperidine-1-carboxamide
CID 3218392
N-(3-hydroxycyclobutyl)-3,5-dimethyladamantane-1-carboxamide
CID 79998220
N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide
CID 171577222
N-[(1S,5S)-9-butyl-9-azabicyclo[3.3.1]nonan-3-yl]adamantane-1-carboxamide
CID 7403502
N-cyclohexyl-4-(methylamino)adamantane-1-carboxamide
CID 144523078
N-[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]adamantane-1-carboxamide
CID 162659483
4-(adamantane-1-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79192975

Frequently Asked Questions

What is the IUPAC name of N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide (CID 171722197) is N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide is O=C(NC1CC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC(C23CC4CC(CC(C4)C2)C3)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide?
The InChIKey is ICXZMKCVYSTYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O2/c41-34(37-16-25-4-26(17-37)6-27(5-25)18-37)39-32-10-31(36-13-22-1-23(14-36)3-24(2-22)15-36)11-33(12-32)40-35(42)38-19-28-7-29(20-38)9-30(8-28)21-38/h22-33H,1-21H2,(H,39,41)(H,40,42).
What are the key properties of N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide?
N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide has a molecular weight of 572.88 g/mol, XLogP of 7.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide is sourced from PubChem (CID 171722197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).