(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H24N4O — CID 139010341

IUPAC(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccccc1-n1nccc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C18H24N4O/c1-23-18-7-3-2-6-17(18)22-15(8-10-20-22)12-21-11-14-5-4-9-19-16(14)13-21/h2-3,6-8,10,14,16,19H,4-5,9,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyZRXFFXACVOJQFH-GOEBONIOSA-N
MW312.42 g/mol
LogP2.06
Rot. Bonds4

About (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 139010341) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID139010341
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCOc1ccccc1-n1nccc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C18H24N4O/c1-23-18-7-3-2-6-17(18)22-15(8-10-20-22)12-21-11-14-5-4-9-19-16(14)13-21/h2-3,6-8,10,14,16,19H,4-5,9,11-13H2,1H3/t14-,16+/m0/s1
InChIKeyZRXFFXACVOJQFH-GOEBONIOSA-N
XLogP2.06
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 139010341) is (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is COc1ccccc1-n1nccc1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZRXFFXACVOJQFH-GOEBONIOSA-N. The full InChI is InChI=1S/C18H24N4O/c1-23-18-7-3-2-6-17(18)22-15(8-10-20-22)12-21-11-14-5-4-9-19-16(14)13-21/h2-3,6-8,10,14,16,19H,4-5,9,11-13H2,1H3/t14-,16+/m0/s1.
What are the key properties of (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 312.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[[2-(2-methoxyphenyl)pyrazol-3-yl]methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 139010341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).