(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C23H26N4O4 — CID 133110091

IUPAC(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nc(CN(C)C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)no1
InChIInChI=1S/C23H26N4O4/c1-13-5-6-16(9-14(13)2)10-27-12-23-8-7-17(30-23)19(20(23)22(27)29)21(28)26(4)11-18-24-15(3)31-25-18/h5-9,17,19-20H,10-12H2,1-4H3/t17-,19?,20?,23-/m1/s1
InChIKeyYWEURZOQULYHQE-AGTGTDPFSA-N
MW422.49 g/mol
LogP1.94
Rot. Bonds5

About (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 133110091) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID133110091
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESCc1nc(CN(C)C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)no1
InChIInChI=1S/C23H26N4O4/c1-13-5-6-16(9-14(13)2)10-27-12-23-8-7-17(30-23)19(20(23)22(27)29)21(28)26(4)11-18-24-15(3)31-25-18/h5-9,17,19-20H,10-12H2,1-4H3/t17-,19?,20?,23-/m1/s1
InChIKeyYWEURZOQULYHQE-AGTGTDPFSA-N
XLogP1.94
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-5-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133134342
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-4-oxo-N-(1,3-thiazol-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133124230
(1S,7R)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133115245
(1S,7R)-N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-[(3-methylphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133131764
(1S,7R)-3-[(3-methoxyphenyl)methyl]-N-methyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133130747
(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70777972
(1S,7R)-3-[(2,5-dimethylphenyl)methyl]-N-methyl-N-(1,2-oxazol-3-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133137773
(1R,5S,6S,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 99963665
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-methyl-1,4-diazepane-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133113417
(1R,7S)-3-(3,4-dimethylphenyl)-N-methyl-N-[(2-methyl-4-pyridinyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 70748253
(1S,7R)-3-[(4-fluorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 133128086
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-6-(4-ethyl-3-oxopiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133118728

Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 133110091) is (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is Cc1nc(CN(C)C(=O)C2C3C(=O)N(Cc4ccc(C)c(C)c4)C[C@]34C=C[C@H]2O4)no1.
What is the InChIKey of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is YWEURZOQULYHQE-AGTGTDPFSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-13-5-6-16(9-14(13)2)10-27-12-23-8-7-17(30-23)19(20(23)22(27)29)21(28)26(4)11-18-24-15(3)31-25-18/h5-9,17,19-20H,10-12H2,1-4H3/t17-,19?,20?,23-/m1/s1.
What are the key properties of (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-[(3,4-dimethylphenyl)methyl]-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 133110091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).