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

C24H30N2O4 — CID 56950033

IUPAC4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H30N2O4/c1-2-30-19-6-4-3-5-18(19)25-22(27)14-9-11-17(12-10-14)26-23(28)20-15-7-8-16(13-15)21(20)24(26)29/h3-6,14-17,20-21H,2,7-13H2,1H3,(H,25,27)/t14?,15-,16+,17?,20-,21+
InChIKeyMGVPZHOWOLPGSS-CIOWSSHTSA-N
MW410.51 g/mol
LogP3.61
Rot. Bonds5

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

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide (PubChem CID 56950033) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
PubChem CID56950033
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide
SMILESCCOc1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C24H30N2O4/c1-2-30-19-6-4-3-5-18(19)25-22(27)14-9-11-17(12-10-14)26-23(28)20-15-7-8-16(13-15)21(20)24(26)29/h3-6,14-17,20-21H,2,7-13H2,1H3,(H,25,27)/t14?,15-,16+,17?,20-,21+
InChIKeyMGVPZHOWOLPGSS-CIOWSSHTSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide (CID 56950033) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide is CCOc1ccccc1NC(=O)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide?
The InChIKey is MGVPZHOWOLPGSS-CIOWSSHTSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-2-30-19-6-4-3-5-18(19)25-22(27)14-9-11-17(12-10-14)26-23(28)20-15-7-8-16(13-15)21(20)24(26)29/h3-6,14-17,20-21H,2,7-13H2,1H3,(H,25,27)/t14?,15-,16+,17?,20-,21+.
What are the key properties of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide?
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide has a molecular weight of 410.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethoxyphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 56950033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).