(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H18Cl2N2 — CID 113346114

IUPAC(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18Cl2N2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1
InChIKeyZGZFLJMNGZHVNC-IINYFYTJSA-N
MW285.22 g/mol
LogP3.18
Rot. Bonds2

About (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 113346114) has the molecular formula C14H18Cl2N2 and a molecular weight of 285.22 g/mol. Its IUPAC name is (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID113346114
Molecular FormulaC14H18Cl2N2
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESClc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18Cl2N2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1
InChIKeyZGZFLJMNGZHVNC-IINYFYTJSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4aS,7aS)-6-[(2-chloro-6-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346138
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
(4aR,8aS)-6-[(2-chloro-6-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridine
CID 146040171
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine;dihydrochloride
CID 44890942
1-[(2-chloro-6-fluorophenyl)methyl]-3-cyclopropyl-1,4-diazepane
CID 64871121
6-[(3-chloro-1-benzothiophen-2-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682137
(3aS,6aR)-5-[(2,6-dichlorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042182
6-[(6-methyl-2-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682282
(4aS,7aS)-6-(1H-pyrrol-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887091
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 113346114) is (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Clc1cccc(Cl)c1CN1C[C@@H]2CCCN[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZGZFLJMNGZHVNC-IINYFYTJSA-N. The full InChI is InChI=1S/C14H18Cl2N2/c15-12-4-1-5-13(16)11(12)8-18-7-10-3-2-6-17-14(10)9-18/h1,4-5,10,14,17H,2-3,6-9H2/t10-,14+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 285.22 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 113346114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).