N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide

C30H40N2O2 — CID 171577222

IUPACN-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1=C/C/C=C\C/C=C\1NC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H40N2O2/c33-27(29-13-19-7-20(14-29)9-21(8-19)15-29)31-25-5-3-1-2-4-6-26(25)32-28(34)30-16-22-10-23(17-30)12-24(11-22)18-30/h1-2,5-6,19-24H,3-4,7-18H2,(H,31,33)(H,32,34)/b2-1-,25-5+,26-6+
InChIKeyFFLDKDGHYKGFPB-XVQFDXLXSA-N
MW460.66 g/mol
LogP5.77
Rot. Bonds4

About N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide

N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide (PubChem CID 171577222) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide
PubChem CID171577222
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC NameN-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide
SMILESO=C(NC1=C/C/C=C\C/C=C\1NC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C30H40N2O2/c33-27(29-13-19-7-20(14-29)9-21(8-19)15-29)31-25-5-3-1-2-4-6-26(25)32-28(34)30-16-22-10-23(17-30)12-24(11-22)18-30/h1-2,5-6,19-24H,3-4,7-18H2,(H,31,33)(H,32,34)/b2-1-,25-5+,26-6+
InChIKeyFFLDKDGHYKGFPB-XVQFDXLXSA-N
XLogP5.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide with MolForge

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Related Compounds

N-(4-formylphenyl)adamantane-1-carboxamide
CID 106912217
N-(4-formamidophenyl)adamantane-1-carboxamide
CID 168653489
N-[3-(adamantane-1-carbonylamino)cyclohexa-2,5-dien-1-yl]adamantane-1-carboxamide
CID 171722544
N-(4-acetylphenyl)adamantane-1-carboxamide
CID 2836424
N-[7-(adamantane-1-carbonylamino)-1,8-naphthyridin-2-yl]adamantane-1-carboxamide
CID 11533170
N-(4-trimethylsilylphenyl)adamantane-1-carboxamide
CID 171577278
N-(3-hydroxyphenyl)adamantane-1-carboxamide
CID 4623893
(3S,6R)-N-(4-methylphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 762997
4-[[(3S,6R)-tricyclo[4.3.1.13,8]undecane-1-carbonyl]amino]benzoic acid
CID 6990096
N-(5-chloro-2-pyridinyl)adamantane-1-carboxamide
CID 2848364
N-[3-(adamantane-1-carbonylamino)-5-(1-adamantyl)cyclohexyl]adamantane-1-carboxamide
CID 171722197
N-(3-methyl-2-pyridinyl)adamantane-1-carboxamide
CID 3142834

Frequently Asked Questions

What is the IUPAC name of N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide?
The IUPAC name of N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide (CID 171577222) is N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide is O=C(NC1=C/C/C=C\C/C=C\1NC(=O)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide?
The InChIKey is FFLDKDGHYKGFPB-XVQFDXLXSA-N. The full InChI is InChI=1S/C30H40N2O2/c33-27(29-13-19-7-20(14-29)9-21(8-19)15-29)31-25-5-3-1-2-4-6-26(25)32-28(34)30-16-22-10-23(17-30)12-24(11-22)18-30/h1-2,5-6,19-24H,3-4,7-18H2,(H,31,33)(H,32,34)/b2-1-,25-5+,26-6+.
What are the key properties of N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide?
N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide has a molecular weight of 460.66 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,4Z,7E)-8-(adamantane-1-carbonylamino)cycloocta-1,4,7-trien-1-yl]adamantane-1-carboxamide is sourced from PubChem (CID 171577222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).