1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C18H22N4O3 — CID 97386880

IUPAC1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)c3ccco3)CC[C@@H]21
InChIInChI=1S/C18H22N4O3/c1-13(23)22-15(12-21-7-3-6-19-21)10-14-11-20(8-5-16(14)22)18(24)17-4-2-9-25-17/h2-4,6-7,9,14-16H,5,8,10-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyHSDMFVXDPJJWKC-OAGGEKHMSA-N
MW342.40 g/mol
LogP1.63
Rot. Bonds3

About 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 97386880) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID97386880
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)c3ccco3)CC[C@@H]21
InChIInChI=1S/C18H22N4O3/c1-13(23)22-15(12-21-7-3-6-19-21)10-14-11-20(8-5-16(14)22)18(24)17-4-2-9-25-17/h2-4,6-7,9,14-16H,5,8,10-12H2,1H3/t14-,15-,16+/m1/s1
InChIKeyHSDMFVXDPJJWKC-OAGGEKHMSA-N
XLogP1.63
TPSA71.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2R,3aS,7aR)-2-(pyrazol-1-ylmethyl)-5-(1H-pyrrole-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 133140613
1-[(2S,3aR,7aS)-2-(pyrazol-1-ylmethyl)-5-(thiophen-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386877
furan-2-yl-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methanone
CID 81206244
(2S)-1-acetyl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-5-carboxamide
CID 134689959
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
furan-2-yl-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686874
[(3aR,7aS)-1-methyl-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-(5-methylpyrazin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 171693040
[(4aR,8aS)-1-[(6-methyl-2-pyridinyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(furan-2-yl)methanone
CID 118754330
furan-2-yl-[4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl]methanone
CID 35523602
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-(furan-2-yl)methanone
CID 669413
(3,5-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 3554553
[7-(cyclopropylmethyl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(furan-2-yl)methanone
CID 131656186

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 97386880) is 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)c3ccco3)CC[C@@H]21.
What is the InChIKey of 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is HSDMFVXDPJJWKC-OAGGEKHMSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-13(23)22-15(12-21-7-3-6-19-21)10-14-11-20(8-5-16(14)22)18(24)17-4-2-9-25-17/h2-4,6-7,9,14-16H,5,8,10-12H2,1H3/t14-,15-,16+/m1/s1.
What are the key properties of 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 342.40 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3aR,7aS)-5-(furan-2-carbonyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 97386880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).