[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone

C19H22N4O2 — CID 97421566

IUPAC[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H22N4O2/c24-18(15-6-9-21-22-10-15)23-11-16-4-3-7-19(16,13-23)14-25-12-17-5-1-2-8-20-17/h1-2,5-6,8-10,16H,3-4,7,11-14H2/t16-,19+/m1/s1
InChIKeyXNTZBFWEQDIMLH-APWZRJJASA-N
MW338.41 g/mol
LogP2.33
Rot. Bonds5

About [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone

[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone (PubChem CID 97421566) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone
PubChem CID97421566
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone
SMILESO=C(c1ccnnc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1
InChIInChI=1S/C19H22N4O2/c24-18(15-6-9-21-22-10-15)23-11-16-4-3-7-19(16,13-23)14-25-12-17-5-1-2-8-20-17/h1-2,5-6,8-10,16H,3-4,7,11-14H2/t16-,19+/m1/s1
InChIKeyXNTZBFWEQDIMLH-APWZRJJASA-N
XLogP2.33
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}oxy)methyl]pyridine
CID 50982705
[(3R,3aS,7aR)-3-(pyridin-3-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 97366252
[(7R,8aS)-7-(pyridin-2-ylmethoxy)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-pyridazin-4-ylmethanone
CID 97386277
[(3aS,6aS)-3a-(pyridin-3-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(1-methylpyrazol-3-yl)methanone
CID 97421485
[(3aS,6aS)-3a-(pyridin-4-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 97421539
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(4-fluorophenyl)methanone
CID 97421561
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(oxan-4-yl)methanone
CID 97421579
[(3R,3aR,6aS)-3-(pyridin-2-ylmethoxy)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-pyridazin-4-ylmethanone
CID 98777276
N-methyl-6-[4-(1-methylpyrazole-4-carbonyl)morpholin-2-yl]pyridine-3-carboxamide
CID 110272004
4-(4-{1-Methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine-1-carbonyl)pyridine
CID 91905679
2-Methyl-5-(4-{1-methyl-1H,4H,6H,7H-pyrano[4,3-C]pyrazol-3-YL}piperidine-1-carbonyl)pyridine
CID 91915300
1-Methyl-3-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole
CID 91915308

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone (CID 97421566) is [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone is O=C(c1ccnnc1)N1C[C@H]2CCC[C@@]2(COCc2ccccn2)C1.
What is the InChIKey of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone?
The InChIKey is XNTZBFWEQDIMLH-APWZRJJASA-N. The full InChI is InChI=1S/C19H22N4O2/c24-18(15-6-9-21-22-10-15)23-11-16-4-3-7-19(16,13-23)14-25-12-17-5-1-2-8-20-17/h1-2,5-6,8-10,16H,3-4,7,11-14H2/t16-,19+/m1/s1.
What are the key properties of [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone?
[(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone has a molecular weight of 338.41 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3a-(pyridin-2-ylmethoxymethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97421566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).