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

C16H24N4O — CID 125222291

IUPAC1-[(3aS,7aR)-5-pyrazin-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]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C16H24N4O/c1-12(2)7-16(21)20-9-13-3-6-19(10-14(13)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyCTAXPQUXFPSSHR-KBPBESRZSA-N
MW288.39 g/mol
LogP1.81
Rot. Bonds3

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

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one (PubChem CID 125222291) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-[(3aS,7aR)-5-pyrazin-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-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one
PubChem CID125222291
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name1-[(3aS,7aR)-5-pyrazin-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]2CN(c3cnccn3)CC[C@H]2C1
InChIInChI=1S/C16H24N4O/c1-12(2)7-16(21)20-9-13-3-6-19(10-14(13)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyCTAXPQUXFPSSHR-KBPBESRZSA-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-[(3aS,7aR)-5-pyrazin-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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Launch Full Analysis

Related Compounds

1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 125223130
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
2-(4-chloropyrazol-1-yl)-1-(5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl)ethanone
CID 131690029
3-methyl-N-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]butanamide
CID 121109026
[(3aS,7aS)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(furan-2-yl)methanone
CID 124802175
3-piperidin-4-yl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119854129
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylbutan-1-one
CID 110867840
(1-pyrazin-2-ylpyrrolidin-3-yl)methanol
CID 62372065
[(3aS,7aS)-5-pyrimidin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-pyrazin-2-ylmethanone
CID 124794019
N-propan-2-yl-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 42950778
1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 60715497
(3aS,7aS)-2-pyrazin-2-yl-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021612

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aR)-5-pyrazin-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-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one (CID 125222291) is 1-[(3aS,7aR)-5-pyrazin-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-[(3aS,7aR)-5-pyrazin-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-[(3aS,7aR)-5-pyrazin-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]2CN(c3cnccn3)CC[C@H]2C1.
What is the InChIKey of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
The InChIKey is CTAXPQUXFPSSHR-KBPBESRZSA-N. The full InChI is InChI=1S/C16H24N4O/c1-12(2)7-16(21)20-9-13-3-6-19(10-14(13)11-20)15-8-17-4-5-18-15/h4-5,8,12-14H,3,6-7,9-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of 1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-3-methylbutan-1-one?
1-[(3aS,7aR)-5-pyrazin-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-[(3aS,7aR)-5-pyrazin-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 125222291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).