N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

C23H30N2O3 — CID 98367049

IUPACN-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O3/c1-12(23-8-13-4-14(9-23)6-15(5-13)10-23)24-18(26)11-25-21(27)19-16-2-3-17(7-16)20(19)22(25)28/h2-3,12-17,19-20H,4-11H2,1H3,(H,24,26)/t12-,13?,14?,15?,16-,17-,19-,20-,23?/m0/s1
InChIKeyPGXYLLRVZIVNKT-PZMCUOMASA-N
MW382.50 g/mol
LogP2.51
Rot. Bonds4

About N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide

N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (PubChem CID 98367049) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
PubChem CID98367049
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC NameN-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
SMILESC[C@H](NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30N2O3/c1-12(23-8-13-4-14(9-23)6-15(5-13)10-23)24-18(26)11-25-21(27)19-16-2-3-17(7-16)20(19)22(25)28/h2-3,12-17,19-20H,4-11H2,1H3,(H,24,26)/t12-,13?,14?,15?,16-,17-,19-,20-,23?/m0/s1
InChIKeyPGXYLLRVZIVNKT-PZMCUOMASA-N
XLogP2.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The IUPAC name of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide (CID 98367049) is N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is C[C@H](NC(=O)CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
The InChIKey is PGXYLLRVZIVNKT-PZMCUOMASA-N. The full InChI is InChI=1S/C23H30N2O3/c1-12(23-8-13-4-14(9-23)6-15(5-13)10-23)24-18(26)11-25-21(27)19-16-2-3-17(7-16)20(19)22(25)28/h2-3,12-17,19-20H,4-11H2,1H3,(H,24,26)/t12-,13?,14?,15?,16-,17-,19-,20-,23?/m0/s1.
What are the key properties of N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide?
N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide has a molecular weight of 382.50 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-adamantyl)ethyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide is sourced from PubChem (CID 98367049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).