1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone

C14H22N4O — CID 125225115

IUPAC1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1
InChIInChI=1S/C14H22N4O/c1-11(19)18-9-13-4-3-5-17(14(13)10-18)8-12-6-15-16(2)7-12/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeySHMLJXGVRWPNEW-UONOGXRCSA-N
MW262.36 g/mol
LogP0.86
Rot. Bonds2

About 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone

1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 125225115) has the molecular formula C14H22N4O and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID125225115
Molecular FormulaC14H22N4O
Molecular Weight262.36 g/mol
Exact Mass262.18
IUPAC Name1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1
InChIInChI=1S/C14H22N4O/c1-11(19)18-9-13-4-3-5-17(14(13)10-18)8-12-6-15-16(2)7-12/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1
InChIKeySHMLJXGVRWPNEW-UONOGXRCSA-N
XLogP0.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 125225115) is 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)N1C[C@@H]2CCCN(Cc3cnn(C)c3)[C@@H]2C1.
What is the InChIKey of 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is SHMLJXGVRWPNEW-UONOGXRCSA-N. The full InChI is InChI=1S/C14H22N4O/c1-11(19)18-9-13-4-3-5-17(14(13)10-18)8-12-6-15-16(2)7-12/h6-7,13-14H,3-5,8-10H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 262.36 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7aS)-1-[(1-methylpyrazol-4-yl)methyl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 125225115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).