(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

C25H33N3O2 — CID 166618315

IUPAC(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(-c5ccccc5)noc4C)C3)CN12
InChIInChI=1S/C25H33N3O2/c1-3-8-21-11-7-12-22-20-13-18(15-28(21)22)14-27(16-20)25(29)23-17(2)30-26-24(23)19-9-5-4-6-10-19/h4-6,9-10,18,20-22H,3,7-8,11-16H2,1-2H3/t18-,20+,21-,22-/m0/s1
InChIKeyRCEYVQRYIUMVIG-FKVLARQCSA-N
MW407.56 g/mol
LogP4.77
Rot. Bonds4

About (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 166618315) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.

Molecular Properties

Compound Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID166618315
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(-c5ccccc5)noc4C)C3)CN12
InChIInChI=1S/C25H33N3O2/c1-3-8-21-11-7-12-22-20-13-18(15-28(21)22)14-27(16-20)25(29)23-17(2)30-26-24(23)19-9-5-4-6-10-19/h4-6,9-10,18,20-22H,3,7-8,11-16H2,1-2H3/t18-,20+,21-,22-/m0/s1
InChIKeyRCEYVQRYIUMVIG-FKVLARQCSA-N
XLogP4.77
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone with MolForge

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Related Compounds

(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
CID 171710484
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 700898
4-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2,3-dihydroinden-1-one
CID 166615705
3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166624293
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166616740
[(2R,6S)-2-butyl-6-propan-2-ylmorpholin-4-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 134707354
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 59170027
(3-hydroxypiperidin-1-yl)-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 110878380
N-butyl-N-methyl-1-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)piperidine-4-carboxamide
CID 60526195
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 138806639
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 126768949
[4-(2-chloropent-2-en-3-yl)piperazin-1-yl]-(5-methyl-3-phenyl-1,2-oxazol-4-yl)methanone
CID 123942649

Frequently Asked Questions

What is the IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The IUPAC name of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (CID 166618315) is (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.
What is the SMILES notation for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The canonical SMILES for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4c(-c5ccccc5)noc4C)C3)CN12.
What is the InChIKey of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The InChIKey is RCEYVQRYIUMVIG-FKVLARQCSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-3-8-21-11-7-12-22-20-13-18(15-28(21)22)14-27(16-20)25(29)23-17(2)30-26-24(23)19-9-5-4-6-10-19/h4-6,9-10,18,20-22H,3,7-8,11-16H2,1-2H3/t18-,20+,21-,22-/m0/s1.
What are the key properties of (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone has a molecular weight of 407.56 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is sourced from PubChem (CID 166618315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).