N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

C24H28N2O4 — CID 56950157

IUPACN-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H28N2O4/c1-13(27)18-4-2-3-5-19(18)25-22(28)14-8-10-17(11-9-14)26-23(29)20-15-6-7-16(12-15)21(20)24(26)30/h2-5,14-17,20-21H,6-12H2,1H3,(H,25,28)/t14?,15-,16+,17?,20-,21+
InChIKeyUBEAZVIGRFJMQO-CIOWSSHTSA-N
MW408.50 g/mol
LogP3.42
Rot. Bonds4

About N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (PubChem CID 56950157) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
PubChem CID56950157
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC NameN-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H28N2O4/c1-13(27)18-4-2-3-5-19(18)25-22(28)14-8-10-17(11-9-14)26-23(29)20-15-6-7-16(12-15)21(20)24(26)30/h2-5,14-17,20-21H,6-12H2,1H3,(H,25,28)/t14?,15-,16+,17?,20-,21+
InChIKeyUBEAZVIGRFJMQO-CIOWSSHTSA-N
XLogP3.42
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (CID 56950157) is N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is CC(=O)c1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The InChIKey is UBEAZVIGRFJMQO-CIOWSSHTSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-13(27)18-4-2-3-5-19(18)25-22(28)14-8-10-17(11-9-14)26-23(29)20-15-6-7-16(12-15)21(20)24(26)30/h2-5,14-17,20-21H,6-12H2,1H3,(H,25,28)/t14?,15-,16+,17?,20-,21+.
What are the key properties of N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide has a molecular weight of 408.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 56950157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).