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

C16H20N6O — CID 97402617

IUPAC[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H20N6O/c1-20-7-5-19-15(20)16(23)22-9-12-2-6-21(10-13(12)11-22)14-8-17-3-4-18-14/h3-5,7-8,12-13H,2,6,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyMMRMWGRTTGTABD-QWHCGFSZSA-N
MW312.38 g/mol
LogP0.81
Rot. Bonds2

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

[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone (PubChem CID 97402617) has the molecular formula C16H20N6O and a molecular weight of 312.38 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]-(1-methylimidazol-2-yl)methanone.

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]-(1-methylimidazol-2-yl)methanone
PubChem CID97402617
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone
SMILESCn1ccnc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1
InChIInChI=1S/C16H20N6O/c1-20-7-5-19-15(20)16(23)22-9-12-2-6-21(10-13(12)11-22)14-8-17-3-4-18-14/h3-5,7-8,12-13H,2,6,9-11H2,1H3/t12-,13+/m0/s1
InChIKeyMMRMWGRTTGTABD-QWHCGFSZSA-N
XLogP0.81
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[4-[(1-Ethylimidazol-2-yl)methyl]piperazin-1-yl]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 75369808
(1-Ethyl-1,8-diazaspiro[4.5]decan-8-yl)-(1-methylimidazol-2-yl)methanone
CID 97396872
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-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]-(1-methylimidazol-2-yl)methanone
CID 97493578
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]-3-methylbutan-1-one
CID 97508727
N-methyl-4-{1-[(1-methyl-1H-imidazol-2-yl)carbonyl]tetrahydro-1H-pyrrol-3-yl}tetrahydro-1(2H)-pyridinecarboxamide
CID 91921373
1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-({5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetyl)piperazine
CID 42517825
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127021452
1,5-bis(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2,2-dimethylpentane-1,5-dione
CID 127414865
1-[(3aS,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]propan-1-one
CID 125222221
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

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]-(1-methylimidazol-2-yl)methanone?
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]-(1-methylimidazol-2-yl)methanone (CID 97402617) is [(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone.
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]-(1-methylimidazol-2-yl)methanone?
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]-(1-methylimidazol-2-yl)methanone is Cn1ccnc1C(=O)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]-(1-methylimidazol-2-yl)methanone?
The InChIKey is MMRMWGRTTGTABD-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N6O/c1-20-7-5-19-15(20)16(23)22-9-12-2-6-21(10-13(12)11-22)14-8-17-3-4-18-14/h3-5,7-8,12-13H,2,6,9-11H2,1H3/t12-,13+/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]-(1-methylimidazol-2-yl)methanone?
[(3aR,7aR)-5-pyrazin-2-yl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(1-methylimidazol-2-yl)methanone has a molecular weight of 312.38 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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]-(1-methylimidazol-2-yl)methanone is sourced from PubChem (CID 97402617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).