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

C14H18ClN3O — CID 102683731

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18ClN3O/c15-10-3-4-11(14(16)19)13(6-10)18-7-9-2-1-5-17-12(9)8-18/h3-4,6,9,12,17H,1-2,5,7-8H2,(H2,16,19)/t9-,12+/m0/s1
InChIKeyPXUKXBPHRQMZOG-JOYOIKCWSA-N
MW279.77 g/mol
LogP1.63
Rot. Bonds2

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide (PubChem CID 102683731) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide
PubChem CID102683731
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide
SMILESNC(=O)c1ccc(Cl)cc1N1C[C@@H]2CCCN[C@@H]2C1
InChIInChI=1S/C14H18ClN3O/c15-10-3-4-11(14(16)19)13(6-10)18-7-9-2-1-5-17-12(9)8-18/h3-4,6,9,12,17H,1-2,5,7-8H2,(H2,16,19)/t9-,12+/m0/s1
InChIKeyPXUKXBPHRQMZOG-JOYOIKCWSA-N
XLogP1.63
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-4-methylbenzamide
CID 102683494
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2,6-dimethylpyridine-3-carboxamide
CID 102683662
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085
4-chloro-2-(1,4-diazepan-1-yl)benzamide
CID 63082408
5-bromo-2-(3-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 114893891
5-chloro-2-(2-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 63254418
6-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)pyridine-3-carboxamide
CID 102683347
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-chlorophenyl)methanone
CID 102679580
(2,5-dichlorophenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60978829
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-3-chloro-5-fluoro-2-methyl-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 175395350
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
CID 102683207

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]-4-chlorobenzamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide (CID 102683731) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide is NC(=O)c1ccc(Cl)cc1N1C[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]-4-chlorobenzamide?
The InChIKey is PXUKXBPHRQMZOG-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-10-3-4-11(14(16)19)13(6-10)18-7-9-2-1-5-17-12(9)8-18/h3-4,6,9,12,17H,1-2,5,7-8H2,(H2,16,19)/t9-,12+/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]-4-chlorobenzamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-4-chlorobenzamide has a molecular weight of 279.77 g/mol, XLogP of 1.63, 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]-4-chlorobenzamide is sourced from PubChem (CID 102683731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).