4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one

C18H27N5O2 — CID 126931852

IUPAC4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one
SMILESCc1cc(N2CC3CN(CCN4CCOCCC4=O)CC3C2)ncn1
InChIInChI=1S/C18H27N5O2/c1-14-8-17(20-13-19-14)23-11-15-9-21(10-16(15)12-23)3-4-22-5-7-25-6-2-18(22)24/h8,13,15-16H,2-7,9-12H2,1H3
InChIKeyIOTPEPCYFZTNHZ-UHFFFAOYSA-N
MW345.45 g/mol
LogP0.40
Rot. Bonds4

About 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one

4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one (PubChem CID 126931852) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one
PubChem CID126931852
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one
SMILESCc1cc(N2CC3CN(CCN4CCOCCC4=O)CC3C2)ncn1
InChIInChI=1S/C18H27N5O2/c1-14-8-17(20-13-19-14)23-11-15-9-21(10-16(15)12-23)3-4-22-5-7-25-6-2-18(22)24/h8,13,15-16H,2-7,9-12H2,1H3
InChIKeyIOTPEPCYFZTNHZ-UHFFFAOYSA-N
XLogP0.40
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one with MolForge

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Related Compounds

4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]morpholine
CID 126858195
1-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]pyrrolidin-2-one
CID 126933238
4-[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine
CID 126931871
4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-3-one
CID 126933234
4-[2-[5-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]morpholine
CID 126933129
2-[2-(2-methylpyrazol-3-yl)ethyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931844
2-methyl-4-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,3-oxazole
CID 126931815
2-[(2-cyclopropylpyrimidin-5-yl)methyl]-5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931775
3,5-dimethyl-4-[[2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-1,2-oxazole
CID 126858185
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188
3-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 126931825
3-[[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 126931804

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one (CID 126931852) is 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one is Cc1cc(N2CC3CN(CCN4CCOCCC4=O)CC3C2)ncn1.
What is the InChIKey of 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one?
The InChIKey is IOTPEPCYFZTNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-14-8-17(20-13-19-14)23-11-15-9-21(10-16(15)12-23)3-4-22-5-7-25-6-2-18(22)24/h8,13,15-16H,2-7,9-12H2,1H3.
What are the key properties of 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one?
4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one has a molecular weight of 345.45 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]ethyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 126931852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).