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

C14H18Cl2N2O — CID 103887070

IUPAC2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18Cl2N2O/c15-11-4-10(14(19)12(16)5-11)7-18-6-9-2-1-3-17-13(9)8-18/h4-5,9,13,17,19H,1-3,6-8H2/t9-,13+/m0/s1
InChIKeyWIMNCGNEZLGCQT-TVQRCGJNSA-N
MW301.22 g/mol
LogP2.88
Rot. Bonds2

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

2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol (PubChem CID 103887070) has the molecular formula C14H18Cl2N2O and a molecular weight of 301.22 g/mol. Its IUPAC name is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol.

Molecular Properties

Compound Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
PubChem CID103887070
Molecular FormulaC14H18Cl2N2O
Molecular Weight301.22 g/mol
Exact Mass300.08
IUPAC Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
SMILESOc1c(Cl)cc(Cl)cc1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18Cl2N2O/c15-11-4-10(14(19)12(16)5-11)7-18-6-9-2-1-3-17-13(9)8-18/h4-5,9,13,17,19H,1-3,6-8H2/t9-,13+/m0/s1
InChIKeyWIMNCGNEZLGCQT-TVQRCGJNSA-N
XLogP2.88
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
CID 102678436
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
(4aS,7aS)-6-[(6-chloro-1H-indol-3-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678744
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
3-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-5-fluorophenol
CID 104881363
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
1-[(3,5-dichloro-2-hydroxyphenyl)methyl]azetidine-3-carboxylic acid
CID 65072097
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641
2-(azocan-1-ylmethyl)-4,6-dichlorophenol
CID 82977984

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol?
The IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol (CID 103887070) is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol.
What is the SMILES notation for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol?
The canonical SMILES for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol is Oc1c(Cl)cc(Cl)cc1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol?
The InChIKey is WIMNCGNEZLGCQT-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H18Cl2N2O/c15-11-4-10(14(19)12(16)5-11)7-18-6-9-2-1-3-17-13(9)8-18/h4-5,9,13,17,19H,1-3,6-8H2/t9-,13+/m0/s1.
What are the key properties of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol?
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol has a molecular weight of 301.22 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol is sourced from PubChem (CID 103887070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).