4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one

C17H22N4O3 — CID 154851312

IUPAC4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC[C@H]2CN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C[C@H]21
InChIInChI=1S/C17H22N4O3/c1-10(22)21-6-2-3-12-8-20(9-14(12)21)17(24)13-7-15(23)19-16(18-13)11-4-5-11/h7,11-12,14H,2-6,8-9H2,1H3,(H,18,19,23)/t12-,14+/m0/s1
InChIKeyZNBBQJYWFSBESI-GXTWGEPZSA-N
MW330.39 g/mol
LogP0.73
Rot. Bonds2

About 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one

4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 154851312) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID154851312
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESCC(=O)N1CCC[C@H]2CN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C[C@H]21
InChIInChI=1S/C17H22N4O3/c1-10(22)21-6-2-3-12-8-20(9-14(12)21)17(24)13-7-15(23)19-16(18-13)11-4-5-11/h7,11-12,14H,2-6,8-9H2,1H3,(H,18,19,23)/t12-,14+/m0/s1
InChIKeyZNBBQJYWFSBESI-GXTWGEPZSA-N
XLogP0.73
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

4-[(2S)-2-tert-butylpyrrolidine-1-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 164633584
2-(3-fluorocyclobutyl)-N-[(1S,5R)-3-(2-methyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-azabicyclo[3.1.0]hexan-6-yl]acetamide
CID 154876455
2-cyclopropyl-4-[2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]-1H-pyrimidin-6-one
CID 136548600
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136687963
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136687968
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136687970
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-ethyl-1H-pyrimidin-6-one
CID 136899042
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136899043
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136899047
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136899050
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136899054
4-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-ethyl-1H-pyrimidin-6-one
CID 137010504

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one (CID 154851312) is 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one is CC(=O)N1CCC[C@H]2CN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C[C@H]21.
What is the InChIKey of 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is ZNBBQJYWFSBESI-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-10(22)21-6-2-3-12-8-20(9-14(12)21)17(24)13-7-15(23)19-16(18-13)11-4-5-11/h7,11-12,14H,2-6,8-9H2,1H3,(H,18,19,23)/t12-,14+/m0/s1.
What are the key properties of 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 330.39 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,7aS)-1-acetyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154851312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).