4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one

C16H19N3O3 — CID 154867937

IUPAC4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H19N3O3/c20-14-5-11(17-15(18-14)8-1-2-8)16(21)19-6-9-10(7-19)13-4-3-12(9)22-13/h5,8-10,12-13H,1-4,6-7H2,(H,17,18,20)/t9-,10+,12+,13-
InChIKeyMVRMVFXVLMGVKE-QZHINBJYSA-N
MW301.35 g/mol
LogP0.90
Rot. Bonds2

About 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one

4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one (PubChem CID 154867937) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
PubChem CID154867937
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C16H19N3O3/c20-14-5-11(17-15(18-14)8-1-2-8)16(21)19-6-9-10(7-19)13-4-3-12(9)22-13/h5,8-10,12-13H,1-4,6-7H2,(H,17,18,20)/t9-,10+,12+,13-
InChIKeyMVRMVFXVLMGVKE-QZHINBJYSA-N
XLogP0.90
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)azetidin-3-yl]cyclopropanecarboxamide
CID 154865325
2-cyclopropyl-4-[4-(1,2-oxazol-3-yl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 154865946
2-cyclopropyl-4-[3-(2-oxopyrrolidin-1-yl)azetidine-1-carbonyl]-1H-pyrimidin-6-one
CID 166256963
[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl]-(5-cyclopropyl-1H-pyrazol-3-yl)methanone
CID 56872114
2-cyclopropyl-4-(1,2,5-triazepane-5-carbonyl)-1H-pyrimidin-6-one;2,2,2-trifluoroacetic acid
CID 154868299
2-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-2,5-diazaspiro[3.4]octan-6-one
CID 154851341
8-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 154851362
4-(8-acetyl-5-oxa-2,8-diazaspiro[3.5]nonane-2-carbonyl)-2-cyclopropyl-1H-pyrimidin-6-one
CID 167966173
8-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 154851363
2-(2-cyclopropyl-6-oxo-1H-pyrimidine-4-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 154865329
2-cyclopropyl-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 154869775
2-cyclopropyl-N-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 154865335

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one (CID 154867937) is 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one is O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@@H]2[C@H](C1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
The InChIKey is MVRMVFXVLMGVKE-QZHINBJYSA-N. The full InChI is InChI=1S/C16H19N3O3/c20-14-5-11(17-15(18-14)8-1-2-8)16(21)19-6-9-10(7-19)13-4-3-12(9)22-13/h5,8-10,12-13H,1-4,6-7H2,(H,17,18,20)/t9-,10+,12+,13-.
What are the key properties of 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one?
4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one has a molecular weight of 301.35 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,7S,7aS)-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carbonyl]-2-cyclopropyl-1H-pyrimidin-6-one is sourced from PubChem (CID 154867937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).