2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol

C20H26N4O — CID 178180931

IUPAC2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2ccc(N3CC[C@@H]4NCC(C)C[C@H]43)nn2)c(O)c1
InChIInChI=1S/C20H26N4O/c1-12-8-14(3)20(18(25)10-12)16-4-5-19(23-22-16)24-7-6-15-17(24)9-13(2)11-21-15/h4-5,8,10,13,15,17,21,25H,6-7,9,11H2,1-3H3/t13?,15-,17+/m0/s1
InChIKeyNHPLKLNHSLJQAA-BOBJKBKNSA-N
MW338.46 g/mol
LogP3.04
Rot. Bonds2

About 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol

2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol (PubChem CID 178180931) has the molecular formula C20H26N4O and a molecular weight of 338.46 g/mol. Its IUPAC name is 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol
PubChem CID178180931
Molecular FormulaC20H26N4O
Molecular Weight338.46 g/mol
Exact Mass338.21
IUPAC Name2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-c2ccc(N3CC[C@@H]4NCC(C)C[C@H]43)nn2)c(O)c1
InChIInChI=1S/C20H26N4O/c1-12-8-14(3)20(18(25)10-12)16-4-5-19(23-22-16)24-7-6-15-17(24)9-13(2)11-21-15/h4-5,8,10,13,15,17,21,25H,6-7,9,11H2,1-3H3/t13?,15-,17+/m0/s1
InChIKeyNHPLKLNHSLJQAA-BOBJKBKNSA-N
XLogP3.04
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol with MolForge

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Related Compounds

2-[6-[(3aR,7aS)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 178180924
2-[3-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl)pyrido[2,3-b]pyrazin-6-yl]-3,5-dimethylphenol
CID 171085585
3,5-dimethyl-2-[6-[[(2R)-piperidin-2-yl]methylamino]pyridazin-3-yl]phenol
CID 162198494
1-[(3aS,7aS)-1-[5-(difluoromethyl)-6-[2-hydroxy-4-(trifluoromethyl)phenyl]pyridazin-3-yl]-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-6-yl]ethanone
CID 178180930
2-[6-[[(2R)-4,4-difluoropyrrolidin-2-yl]methylamino]pyridazin-3-yl]-3,5-dimethylphenol
CID 159155651
(5R)-6-methyl-2-(6-phenylpyridazin-3-yl)-2,6-diazabicyclo[3.2.0]heptane
CID 123603793
3-methyl-2-[6-[[(2S)-piperidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284642
[1-[6-(2-methylphenyl)pyridazin-3-yl]pyrrolidin-2-yl]methanol
CID 116972878
3-methyl-2-[6-[[(2S)-pyrrolidin-2-yl]methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
CID 155284840
5-(difluoromethoxy)-3-methyl-2-[6-(piperidin-3-ylamino)pyridazin-3-yl]phenol
CID 178140660
(1R,5R)-3-[6-(3-methylphenyl)pyridazin-3-yl]-3,6-diazabicyclo[3.2.0]heptane
CID 57467058
[(3aR,6aS)-1-(6-methylpyridazin-3-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(3-methylfuran-2-yl)methanone
CID 97386548

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol (CID 178180931) is 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol is Cc1cc(C)c(-c2ccc(N3CC[C@@H]4NCC(C)C[C@H]43)nn2)c(O)c1.
What is the InChIKey of 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol?
The InChIKey is NHPLKLNHSLJQAA-BOBJKBKNSA-N. The full InChI is InChI=1S/C20H26N4O/c1-12-8-14(3)20(18(25)10-12)16-4-5-19(23-22-16)24-7-6-15-17(24)9-13(2)11-21-15/h4-5,8,10,13,15,17,21,25H,6-7,9,11H2,1-3H3/t13?,15-,17+/m0/s1.
What are the key properties of 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol?
2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol has a molecular weight of 338.46 g/mol, XLogP of 3.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3aS,7aR)-6-methyl-2,3,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridin-1-yl]pyridazin-3-yl]-3,5-dimethylphenol is sourced from PubChem (CID 178180931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).