N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide

C28H38N2O2 — CID 171722544

IUPACN-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1=CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C=CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38N2O2/c31-25(27-11-17-4-18(12-27)6-19(5-17)13-27)29-23-2-1-3-24(10-23)30-26(32)28-14-20-7-21(15-28)9-22(8-20)16-28/h1-2,10,17-23H,3-9,11-16H2,(H,29,31)(H,30,32)
InChIKeyZVZGQSZFUOTMJN-UHFFFAOYSA-N
MW434.62 g/mol
LogP4.86
Rot. Bonds4

About N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide

N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide (PubChem CID 171722544) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide
PubChem CID171722544
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC NameN-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1=CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C=CC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C28H38N2O2/c31-25(27-11-17-4-18(12-27)6-19(5-17)13-27)29-23-2-1-3-24(10-23)30-26(32)28-14-20-7-21(15-28)9-22(8-20)16-28/h1-2,10,17-23H,3-9,11-16H2,(H,29,31)(H,30,32)
InChIKeyZVZGQSZFUOTMJN-UHFFFAOYSA-N
XLogP4.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide
CID 171577222
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278
N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
4-(adamantane-1-carbonylamino)cyclopent-2-ene-1-carboxylic acid
CID 79192975
N-[3-(1-adamantylmethyl)phenyl]adamantane-1-carboxamide
CID 171577019
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[(3S)-5-oxopyrrolidin-3-yl]adamantane-1-carboxamide
CID 95984977
N-[7-(adamantane-1-carbonylamino)-1,8-naphthyridin-2-yl]adamantane-1-carboxamide
CID 11533170
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
N-[3-(adamantane-1-carbonylamino)-5-fluorocyclohexyl]adamantane-1-carboxamide
CID 171722471

Frequently Asked Questions

What is the IUPAC name of N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide?
The IUPAC name of N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide (CID 171722544) is N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide is O=C(NC1=CC(NC(=O)C23CC4CC(CC(C4)C2)C3)C=CC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide?
The InChIKey is ZVZGQSZFUOTMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c31-25(27-11-17-4-18(12-27)6-19(5-17)13-27)29-23-2-1-3-24(10-23)30-26(32)28-14-20-7-21(15-28)9-22(8-20)16-28/h1-2,10,17-23H,3-9,11-16H2,(H,29,31)(H,30,32).
What are the key properties of N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide?
N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide has a molecular weight of 434.62 g/mol, XLogP of 4.86, 4 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)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 171722544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).