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

C18H26N4O — CID 97402616

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17/h7-8,10,14-16H,1-6,9,11-13H2/t15-,16+/m0/s1
InChIKeyDAPYHKUVJXHPLK-JKSUJKDBSA-N
MW314.43 g/mol
LogP2.34
Rot. Bonds2

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

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone (PubChem CID 97402616) has the molecular formula C18H26N4O and a molecular weight of 314.43 g/mol. Its IUPAC name is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone
PubChem CID97402616
Molecular FormulaC18H26N4O
Molecular Weight314.43 g/mol
Exact Mass314.21
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone
SMILESO=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C18H26N4O/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17/h7-8,10,14-16H,1-6,9,11-13H2/t15-,16+/m0/s1
InChIKeyDAPYHKUVJXHPLK-JKSUJKDBSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

8-[4-(4-Pyrazin-2-ylpiperazin-1-yl)butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 44292629
1-Adamantyl-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42023059
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclopentylmethanone
CID 95042945
Cyclopentyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 95042953
Cyclohexyl-(9-pyrazin-2-yl-2,9-diazaspiro[5.5]undecan-2-yl)methanone
CID 97393884
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
CID 97402611
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]butan-1-one
CID 97508725
1-[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylethanone
CID 97508726
1-[(3aR,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 97508727
N-(Cyclohexylmethyl)-1-(pyrazin-2-YL)piperidine-4-carboxamide
CID 3222642
3-[(3R)-1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)propanamide
CID 92422890
cyclohexyl-[(3S)-3-(1-ethylimidazol-2-yl)piperidin-1-yl]methanone
CID 97155574

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone?
The IUPAC name of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone (CID 97402616) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone.
What is the SMILES notation for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone?
The canonical SMILES for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone is O=C(C1CCCCC1)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone?
The InChIKey is DAPYHKUVJXHPLK-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H26N4O/c23-18(14-4-2-1-3-5-14)22-11-15-6-9-21(12-16(15)13-22)17-10-19-7-8-20-17/h7-8,10,14-16H,1-6,9,11-13H2/t15-,16+/m0/s1.
What are the key properties of [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone has a molecular weight of 314.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-cyclohexylmethanone is sourced from PubChem (CID 97402616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).