[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone

C17H24N4O2 — CID 97420782

IUPAC[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
SMILESCO[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]2CN(CC3CC3)C[C@@H]21
InChIInChI=1S/C17H24N4O2/c1-23-16-4-7-21(17(22)14-8-18-5-6-19-14)15-11-20(10-13(15)16)9-12-2-3-12/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3/t13-,15+,16+/m0/s1
InChIKeyDFMFSQRZOYJOAV-NUEKZKHPSA-N
MW316.40 g/mol
LogP1.05
Rot. Bonds4

About [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone

[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone (PubChem CID 97420782) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone.

Molecular Properties

Compound Name[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
PubChem CID97420782
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
SMILESCO[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]2CN(CC3CC3)C[C@@H]21
InChIInChI=1S/C17H24N4O2/c1-23-16-4-7-21(17(22)14-8-18-5-6-19-14)15-11-20(10-13(15)16)9-12-2-3-12/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3/t13-,15+,16+/m0/s1
InChIKeyDFMFSQRZOYJOAV-NUEKZKHPSA-N
XLogP1.05
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone with MolForge

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Related Compounds

[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone
CID 97420744
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone
CID 124794053
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrimidin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155830213
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 97420793
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 97420788
[(4R,4aR,7aR)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(3-methoxyphenyl)methanone
CID 133144945
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 97420786
1-[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-pyridin-2-ylethanone
CID 97420783
[(3aR,6aS)-2-(cyclopropylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone
CID 97377072
[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(4-methyl-2-pyridinyl)methanone
CID 97423266
1-[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421669
(3aR,6aR)-4-(cyclopropylmethyl)-1-(pyrazine-2-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124807428

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone?
The IUPAC name of [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone (CID 97420782) is [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone.
What is the SMILES notation for [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone?
The canonical SMILES for [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone is CO[C@@H]1CCN(C(=O)c2cnccn2)[C@@H]2CN(CC3CC3)C[C@@H]21.
What is the InChIKey of [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone?
The InChIKey is DFMFSQRZOYJOAV-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-23-16-4-7-21(17(22)14-8-18-5-6-19-14)15-11-20(10-13(15)16)9-12-2-3-12/h5-6,8,12-13,15-16H,2-4,7,9-11H2,1H3/t13-,15+,16+/m0/s1.
What are the key properties of [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone?
[(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone has a molecular weight of 316.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-pyrazin-2-ylmethanone is sourced from PubChem (CID 97420782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).