1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one

C16H24N4O — CID 97402597

IUPAC1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H24N4O/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16/h3,5-6,12-14H,4,7-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyKQPYHCZNRYWNPS-UONOGXRCSA-N
MW288.39 g/mol
LogP1.81
Rot. Bonds3

About 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one

1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one (PubChem CID 97402597) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
PubChem CID97402597
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C16H24N4O/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16/h3,5-6,12-14H,4,7-11H2,1-2H3/t13-,14+/m0/s1
InChIKeyKQPYHCZNRYWNPS-UONOGXRCSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one (CID 97402597) is 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1C[C@@H]2CCN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
The InChIKey is KQPYHCZNRYWNPS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(2)8-15(21)20-9-13-4-7-19(10-14(13)11-20)16-17-5-3-6-18-16/h3,5-6,12-14H,4,7-11H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one has a molecular weight of 288.39 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aR)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one is sourced from PubChem (CID 97402597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).