[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone

C20H25N5O — CID 97458255

IUPAC[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
SMILESCN(Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21
InChIInChI=1S/C20H25N5O/c1-24(13-17-6-2-3-9-21-17)19-7-4-5-16-12-25(14-18(16)19)20(26)15-8-10-22-23-11-15/h2-3,6,8-11,16,18-19H,4-5,7,12-14H2,1H3/t16-,18+,19-/m1/s1
InChIKeyZMYHCXLDAQKRPN-NZSAHSFTSA-N
MW351.45 g/mol
LogP2.24
Rot. Bonds4

About [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone

[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone (PubChem CID 97458255) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone.

Molecular Properties

Compound Name[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
PubChem CID97458255
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone
SMILESCN(Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21
InChIInChI=1S/C20H25N5O/c1-24(13-17-6-2-3-9-21-17)19-7-4-5-16-12-25(14-18(16)19)20(26)15-8-10-22-23-11-15/h2-3,6,8-11,16,18-19H,4-5,7,12-14H2,1H3/t16-,18+,19-/m1/s1
InChIKeyZMYHCXLDAQKRPN-NZSAHSFTSA-N
XLogP2.24
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone with MolForge

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Related Compounds

[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridin-2-ylmethanone
CID 131653387
[(3aS,4S,7aR)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(5-methyl-3-pyridinyl)methanone
CID 124520110
1-[4-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]ethanone
CID 83290596
[(3aR,6aS)-2-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyridazin-4-ylmethanone
CID 97422892
1-[(3aR,4R,7aS)-4-(pyridin-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-methylprop-2-en-1-one
CID 175654870
4-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepane-1-carbonyl]benzonitrile
CID 129343587
1-[(3R)-3-[methyl(pyridin-2-ylmethyl)amino]piperidin-1-yl]prop-2-en-1-one
CID 166764311
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(pyridazin-4-yl)methanone
CID 104671595
[4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-(1H-pyrrol-2-yl)methanone
CID 131650729
(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
1-[4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129005727
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone?
The IUPAC name of [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone (CID 97458255) is [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone.
What is the SMILES notation for [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone?
The canonical SMILES for [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone is CN(Cc1ccccn1)[C@@H]1CCC[C@@H]2CN(C(=O)c3ccnnc3)C[C@@H]21.
What is the InChIKey of [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone?
The InChIKey is ZMYHCXLDAQKRPN-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H25N5O/c1-24(13-17-6-2-3-9-21-17)19-7-4-5-16-12-25(14-18(16)19)20(26)15-8-10-22-23-11-15/h2-3,6,8-11,16,18-19H,4-5,7,12-14H2,1H3/t16-,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone?
[(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone has a molecular weight of 351.45 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-4-[methyl(pyridin-2-ylmethyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-pyridazin-4-ylmethanone is sourced from PubChem (CID 97458255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).