1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

C20H22N4O2 — CID 110143084

IUPAC1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21
InChIInChI=1S/C20H22N4O2/c1-14(25)24-13-16(15-6-3-2-4-7-15)17-12-23(11-9-19(17)24)20(26)18-8-5-10-21-22-18/h2-8,10,16-17,19H,9,11-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyKJLWFVNCCAZFIC-ZHALLVOQSA-N
MW350.42 g/mol
LogP1.95
Rot. Bonds2

About 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone

1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (PubChem CID 110143084) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
PubChem CID110143084
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
SMILESCC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21
InChIInChI=1S/C20H22N4O2/c1-14(25)24-13-16(15-6-3-2-4-7-15)17-12-23(11-9-19(17)24)20(26)18-8-5-10-21-22-18/h2-8,10,16-17,19H,9,11-13H2,1H3/t16-,17-,19-/m1/s1
InChIKeyKJLWFVNCCAZFIC-ZHALLVOQSA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-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-[(3S,3aS,7aR)-1-(oxane-4-carbonyl)-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]ethanone
CID 110124552
1-[(3S,3aS,7aR)-5-[3-(3-aminopropoxy)benzoyl]-3-phenyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 110145715
[(3S,3aS,7aR)-3-(3-methoxyphenyl)-5-(pyridine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclopropylmethanone
CID 92600253
[(3R,3aR,7aS)-3-(4-fluorophenyl)-1-(thiophene-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-pyridin-2-ylmethanone
CID 92577099
[(3S,3aS,7aR)-5-(pyridine-2-carbonyl)-3-thiophen-3-yl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-(2-fluorophenyl)methanone
CID 92572403
(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-pyridazin-3-ylmethanone
CID 70783397
1-[4-(6-methylpyridine-2-carbonyl)-2-phenylpiperazin-1-yl]ethanone
CID 110098378
3,4-dihydro-1H-isoquinolin-2-yl(pyridazin-3-yl)methanone
CID 110852369
[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-(pyrazine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
CID 92570293
1-[(3R,3aR,7aS)-1-benzoyl-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]-2-pyridin-3-ylethanone
CID 92574091
(4-propan-2-ylpiperazin-1-yl)-pyridazin-3-ylmethanone
CID 126857128

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The IUPAC name of 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone (CID 110143084) is 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is CC(=O)N1C[C@H](c2ccccc2)[C@H]2CN(C(=O)c3cccnn3)CC[C@H]21.
What is the InChIKey of 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
The InChIKey is KJLWFVNCCAZFIC-ZHALLVOQSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14(25)24-13-16(15-6-3-2-4-7-15)17-12-23(11-9-19(17)24)20(26)18-8-5-10-21-22-18/h2-8,10,16-17,19H,9,11-13H2,1H3/t16-,17-,19-/m1/s1.
What are the key properties of 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone?
1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone has a molecular weight of 350.42 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,7aR)-3-phenyl-5-(pyridazine-3-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone is sourced from PubChem (CID 110143084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).