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

C14H18ClN3O2 — CID 103886958

IUPAC(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(CN2C[C@@H]3CCCN[C@@H]3C2)ccc1Cl
InChIInChI=1S/C14H18ClN3O2/c15-12-4-3-10(6-14(12)18(19)20)7-17-8-11-2-1-5-16-13(11)9-17/h3-4,6,11,13,16H,1-2,5,7-9H2/t11-,13+/m0/s1
InChIKeyPGDKMPWRUFNOAU-WCQYABFASA-N
MW295.77 g/mol
LogP2.43
Rot. Bonds3

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

(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 103886958) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID103886958
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESO=[N+]([O-])c1cc(CN2C[C@@H]3CCCN[C@@H]3C2)ccc1Cl
InChIInChI=1S/C14H18ClN3O2/c15-12-4-3-10(6-14(12)18(19)20)7-17-8-11-2-1-5-16-13(11)9-17/h3-4,6,11,13,16H,1-2,5,7-9H2/t11-,13+/m0/s1
InChIKeyPGDKMPWRUFNOAU-WCQYABFASA-N
XLogP2.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
6-[(2-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678475
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
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
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)benzoic acid
CID 102682300
(3aS,6aS)-5-[(4-chloro-3-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 124783736
[4-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]phenyl]-trimethylsilane
CID 103438232
6-[(4-fluoro-3-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678451
(4aS,7aS)-6-[(2,6-dichlorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346114
3-cyclopropyl-1-[(3,4-dichlorophenyl)methyl]-1,4-diazepane
CID 64870919
6-[(3,5-difluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682641

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 103886958) is (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is O=[N+]([O-])c1cc(CN2C[C@@H]3CCCN[C@@H]3C2)ccc1Cl.
What is the InChIKey of (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is PGDKMPWRUFNOAU-WCQYABFASA-N. The full InChI is InChI=1S/C14H18ClN3O2/c15-12-4-3-10(6-14(12)18(19)20)7-17-8-11-2-1-5-16-13(11)9-17/h3-4,6,11,13,16H,1-2,5,7-9H2/t11-,13+/m0/s1.
What are the key properties of (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
(4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 295.77 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-6-[(4-chloro-3-nitrophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 103886958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).