1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C16H22ClN3O — CID 103194875

IUPAC1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)C(c1ccccc1Cl)N1CCCC2C(=O)NCC21
InChIInChI=1S/C16H22ClN3O/c1-10(18)15(11-5-2-3-7-13(11)17)20-8-4-6-12-14(20)9-19-16(12)21/h2-3,5,7,10,12,14-15H,4,6,8-9,18H2,1H3,(H,19,21)
InChIKeyWMEDVEIVYRZREM-UHFFFAOYSA-N
MW307.82 g/mol
LogP1.94
Rot. Bonds3

About 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194875) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194875
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESCC(N)C(c1ccccc1Cl)N1CCCC2C(=O)NCC21
InChIInChI=1S/C16H22ClN3O/c1-10(18)15(11-5-2-3-7-13(11)17)20-8-4-6-12-14(20)9-19-16(12)21/h2-3,5,7,10,12,14-15H,4,6,8-9,18H2,1H3,(H,19,21)
InChIKeyWMEDVEIVYRZREM-UHFFFAOYSA-N
XLogP1.94
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-1-(2-chlorophenyl)propan-2-amine
CID 65319403
1-[2-amino-1-(3-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194771
1-[2-amino-1-(4-fluorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194861
1-[2-[(1R)-1-hydroxyethyl]phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196849
1-(2-chlorophenyl)-1-(3-methylpiperidin-1-yl)propan-2-amine
CID 55018564
1-[4-(1-aminoethyl)phenyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196462
tert-butyl 2-(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)propanoate
CID 103196641
1-(2-chlorophenyl)-1-(4-methylpiperidin-1-yl)propan-2-amine
CID 55019191
1-[(2R)-2-amino-3-methylbutanoyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103195377
1-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(2-chlorophenyl)propan-2-amine
CID 55022515
4-[2-amino-1-(2-chlorophenyl)propyl]-3,3-dimethylpiperazin-2-one
CID 63595749
1-(2-chlorophenyl)-1-(3-methylmorpholin-4-yl)propan-2-amine
CID 55022896

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194875) is 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is CC(N)C(c1ccccc1Cl)N1CCCC2C(=O)NCC21.
What is the InChIKey of 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is WMEDVEIVYRZREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-10(18)15(11-5-2-3-7-13(11)17)20-8-4-6-12-14(20)9-19-16(12)21/h2-3,5,7,10,12,14-15H,4,6,8-9,18H2,1H3,(H,19,21).
What are the key properties of 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 307.82 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(2-chlorophenyl)propyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).