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

C14H20N4O — CID 97402629

IUPAC1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCCN(c3ncc(C)cn3)[C@H]2C1
InChIInChI=1S/C14H20N4O/c1-10-6-15-14(16-7-10)18-5-3-4-12-8-17(11(2)19)9-13(12)18/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyKQKKRCVJSOTCIM-OLZOCXBDSA-N
MW260.34 g/mol
LogP1.23
Rot. Bonds1

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

1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (PubChem CID 97402629) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
PubChem CID97402629
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone
SMILESCC(=O)N1C[C@H]2CCCN(c3ncc(C)cn3)[C@H]2C1
InChIInChI=1S/C14H20N4O/c1-10-6-15-14(16-7-10)18-5-3-4-12-8-17(11(2)19)9-13(12)18/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1
InChIKeyKQKKRCVJSOTCIM-OLZOCXBDSA-N
XLogP1.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-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-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The IUPAC name of 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone (CID 97402629) is 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The canonical SMILES for 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is CC(=O)N1C[C@H]2CCCN(c3ncc(C)cn3)[C@H]2C1.
What is the InChIKey of 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
The InChIKey is KQKKRCVJSOTCIM-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H20N4O/c1-10-6-15-14(16-7-10)18-5-3-4-12-8-17(11(2)19)9-13(12)18/h6-7,12-13H,3-5,8-9H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone?
1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone has a molecular weight of 260.34 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,7aR)-1-(5-methylpyrimidin-2-yl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 97402629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).