[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone

C19H22N4OS — CID 124822780

IUPAC[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
SMILESC=CCN1C[C@@H]2CN(C(=O)c3csnn3)CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C19H22N4OS/c1-2-9-22-11-16-12-23(18(24)17-13-25-21-20-17)10-8-19(16,14-22)15-6-4-3-5-7-15/h2-7,13,16H,1,8-12,14H2/t16-,19+/m1/s1
InChIKeyXDLIRAXVOWNIIO-APWZRJJASA-N
MW354.48 g/mol
LogP2.44
Rot. Bonds4

About [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone

[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone (PubChem CID 124822780) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
PubChem CID124822780
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
SMILESC=CCN1C[C@@H]2CN(C(=O)c3csnn3)CC[C@@]2(c2ccccc2)C1
InChIInChI=1S/C19H22N4OS/c1-2-9-22-11-16-12-23(18(24)17-13-25-21-20-17)10-8-19(16,14-22)15-6-4-3-5-7-15/h2-7,13,16H,1,8-12,14H2/t16-,19+/m1/s1
InChIKeyXDLIRAXVOWNIIO-APWZRJJASA-N
XLogP2.44
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aS,7aR)-2-(2-hydroxyethyl)-7a-phenyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone
CID 124522369
1-[(3aR,7aS)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-3,3,3-trifluoropropan-1-one
CID 97404169
(5-chloro-1-prop-2-enylspiro[2H-indole-3,4'-piperidine]-1'-yl)-(thiadiazol-4-yl)methanone
CID 131688181
(3aS,7aR)-7a-phenyl-2-prop-2-enyl-3,3a,4,7-tetrahydro-1H-isoindole
CID 71371725
4a-phenyl-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 21323266
4-ethyl-1-(thiadiazole-4-carbonyl)piperidine-4-carboxylic acid
CID 65214766
(3-ethyl-1-oxa-7-azaspiro[4.4]nonan-7-yl)-(thiadiazol-4-yl)methanone
CID 131687649
(4-prop-2-enyl-2,3,4a,5,6,8,9,9a-octahydro-[1,4]oxazino[2,3-d]azepin-7-yl)-(thiadiazol-4-yl)methanone
CID 134078233
1-(thiadiazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 112567973
1,4-dioxa-8-azaspiro[4.5]decan-8-yl(thiadiazol-4-yl)methanone
CID 47325499
[(2S,3S)-2-benzyl-3-hydroxypyrrolidin-1-yl]-(thiadiazol-4-yl)methanone
CID 131688216
[4-(2-hydroxyethyl)piperazin-1-yl]-(thiadiazol-4-yl)methanone
CID 61067356

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The IUPAC name of [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone (CID 124822780) is [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone.
What is the SMILES notation for [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The canonical SMILES for [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone is C=CCN1C[C@@H]2CN(C(=O)c3csnn3)CC[C@@]2(c2ccccc2)C1.
What is the InChIKey of [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
The InChIKey is XDLIRAXVOWNIIO-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N4OS/c1-2-9-22-11-16-12-23(18(24)17-13-25-21-20-17)10-8-19(16,14-22)15-6-4-3-5-7-15/h2-7,13,16H,1,8-12,14H2/t16-,19+/m1/s1.
What are the key properties of [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone?
[(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone has a molecular weight of 354.48 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-7a-phenyl-2-prop-2-enyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridin-5-yl]-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 124822780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).