(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

C23H28N2O4 — CID 98289457

IUPAC(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C23H28N2O4/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)25(23(20)28)24-21(26)14(5)29-15-7-6-12(3)13(4)10-15/h6-7,10,14,16-17,19-20H,8-9H2,1-5H3,(H,24,26)/t14-,16+,17+,19-,20+/m0/s1
InChIKeyOEQFDMJKQNXHFA-OJXKADHTSA-N
MW396.49 g/mol
LogP3.08
Rot. Bonds4

About (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide

(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (PubChem CID 98289457) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
PubChem CID98289457
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
SMILESCC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)C(=O)[C@H]12
InChIInChI=1S/C23H28N2O4/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)25(23(20)28)24-21(26)14(5)29-15-7-6-12(3)13(4)10-15/h6-7,10,14,16-17,19-20H,8-9H2,1-5H3,(H,24,26)/t14-,16+,17+,19-,20+/m0/s1
InChIKeyOEQFDMJKQNXHFA-OJXKADHTSA-N
XLogP3.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289460
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide
CID 98289459
(2R)-N-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,4-dimethylphenoxy)propanamide
CID 27519450
(2R)-N-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-2-(4-methylphenoxy)propanamide
CID 98332438
(2S)-N-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(4-methylphenoxy)propanamide
CID 98230181
(2S)-N-[(3aS,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 27519445
(2S)-N-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(3-methylphenoxy)propanamide
CID 40648820
(2S)-N-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-2-(3,5-dimethylphenoxy)propanamide
CID 98333226
N-[(1S,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]-5-propan-2-ylthiophene-3-carboxamide
CID 6571489
N'-[2-(3,4-dimethylphenoxy)propanoyl]cyclopropanecarbohydrazide
CID 17169360
1-N',4-N'-bis[2-(3,4-dimethylphenoxy)propanoyl]cyclohexane-1,4-dicarbohydrazide
CID 17169729
N-[(1R,2S,6S,7R)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]furan-2-carboxamide
CID 99720198

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide (CID 98289457) is (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is CC(C)=C1[C@H]2CC[C@H]1[C@H]1C(=O)N(NC(=O)[C@H](C)Oc3ccc(C)c(C)c3)C(=O)[C@H]12.
What is the InChIKey of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
The InChIKey is OEQFDMJKQNXHFA-OJXKADHTSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-11(2)18-16-8-9-17(18)20-19(16)22(27)25(23(20)28)24-21(26)14(5)29-15-7-6-12(3)13(4)10-15/h6-7,10,14,16-17,19-20H,8-9H2,1-5H3,(H,24,26)/t14-,16+,17+,19-,20+/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide?
(2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide has a molecular weight of 396.49 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenoxy)-N-[(1S,2R,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanamide is sourced from PubChem (CID 98289457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).