1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone

C15H19ClN2O — CID 125118018

IUPAC1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C15H19ClN2O/c16-14-3-1-2-11(6-14)7-15(19)18-5-4-12-8-17-9-13(12)10-18/h1-3,6,12-13,17H,4-5,7-10H2/t12-,13-/m1/s1
InChIKeyMIQTURCTXGWZKV-CHWSQXEVSA-N
MW278.78 g/mol
LogP1.95
Rot. Bonds2

About 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone

1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone (PubChem CID 125118018) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
PubChem CID125118018
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone
SMILESO=C(Cc1cccc(Cl)c1)N1CC[C@@H]2CNC[C@@H]2C1
InChIInChI=1S/C15H19ClN2O/c16-14-3-1-2-11(6-14)7-15(19)18-5-4-12-8-17-9-13(12)10-18/h1-3,6,12-13,17H,4-5,7-10H2/t12-,13-/m1/s1
InChIKeyMIQTURCTXGWZKV-CHWSQXEVSA-N
XLogP1.95
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone with MolForge

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Related Compounds

2-(3-chlorophenyl)-1-[(3S)-3-(1-methylpiperidin-4-yl)pyrrolidin-1-yl]ethanone
CID 97061949
1-(3-aminopyrrolidin-1-yl)-2-(3-chlorophenyl)ethanone
CID 62504630
2-(3-chlorophenyl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115746581
1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-2-(3-chlorophenyl)ethanone
CID 102679971
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 120656765
2-(3-chlorophenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]ethanone
CID 112537658
2-(3-chlorophenyl)-1-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethanone
CID 66213234
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[3-[(4-chlorophenyl)methoxy]phenyl]ethanone
CID 120659744
2-(3-chlorophenyl)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone
CID 80552385
1-[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 110667413
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The IUPAC name of 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone (CID 125118018) is 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone.
What is the SMILES notation for 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The canonical SMILES for 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone is O=C(Cc1cccc(Cl)c1)N1CC[C@@H]2CNC[C@@H]2C1.
What is the InChIKey of 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
The InChIKey is MIQTURCTXGWZKV-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-14-3-1-2-11(6-14)7-15(19)18-5-4-12-8-17-9-13(12)10-18/h1-3,6,12-13,17H,4-5,7-10H2/t12-,13-/m1/s1.
What are the key properties of 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone?
1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone has a molecular weight of 278.78 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,4-c]pyridin-5-yl]-2-(3-chlorophenyl)ethanone is sourced from PubChem (CID 125118018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).