[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone

C20H26N4O — CID 127252489

IUPAC[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCCc1ccc([C@H]2CN(C(=O)c3cnn(C)c3)[C@@H]3CCNC[C@H]23)cc1
InChIInChI=1S/C20H26N4O/c1-3-14-4-6-15(7-5-14)18-13-24(19-8-9-21-11-17(18)19)20(25)16-10-22-23(2)12-16/h4-7,10,12,17-19,21H,3,8-9,11,13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyBYEXJEFRMMTJEC-GUDVDZBRSA-N
MW338.46 g/mol
LogP2.20
Rot. Bonds3

About [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone

[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone (PubChem CID 127252489) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone
PubChem CID127252489
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone
SMILESCCc1ccc([C@H]2CN(C(=O)c3cnn(C)c3)[C@@H]3CCNC[C@H]23)cc1
InChIInChI=1S/C20H26N4O/c1-3-14-4-6-15(7-5-14)18-13-24(19-8-9-21-11-17(18)19)20(25)16-10-22-23(2)12-16/h4-7,10,12,17-19,21H,3,8-9,11,13H2,1-2H3/t17-,18-,19-/m1/s1
InChIKeyBYEXJEFRMMTJEC-GUDVDZBRSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The IUPAC name of [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone (CID 127252489) is [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The canonical SMILES for [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone is CCc1ccc([C@H]2CN(C(=O)c3cnn(C)c3)[C@@H]3CCNC[C@H]23)cc1.
What is the InChIKey of [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone?
The InChIKey is BYEXJEFRMMTJEC-GUDVDZBRSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-14-4-6-15(7-5-14)18-13-24(19-8-9-21-11-17(18)19)20(25)16-10-22-23(2)12-16/h4-7,10,12,17-19,21H,3,8-9,11,13H2,1-2H3/t17-,18-,19-/m1/s1.
What are the key properties of [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone?
[(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone has a molecular weight of 338.46 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,7aR)-3-(4-ethylphenyl)-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-c]pyridin-1-yl]-(1-methylpyrazol-4-yl)methanone is sourced from PubChem (CID 127252489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).