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

C14H18ClN3O — CID 103194768

IUPAC1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c15-12-6-10(16)4-3-9(12)8-18-5-1-2-11-13(18)7-17-14(11)19/h3-4,6,11,13H,1-2,5,7-8,16H2,(H,17,19)
InChIKeyCJBXVYDWXUQYCV-UHFFFAOYSA-N
MW279.77 g/mol
LogP1.63
Rot. Bonds2

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

1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 103194768) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID103194768
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESNc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1
InChIInChI=1S/C14H18ClN3O/c15-12-6-10(16)4-3-9(12)8-18-5-1-2-11-13(18)7-17-14(11)19/h3-4,6,11,13H,1-2,5,7-8,16H2,(H,17,19)
InChIKeyCJBXVYDWXUQYCV-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]benzonitrile
CID 103195680
1-[(2-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103198113
1-(4-amino-2-chlorobenzoyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194185
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carboxylic acid
CID 103196650
1-[(6-amino-3-pyridinyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196187
1-[2-(3-aminophenoxy)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194843
3-[(5-oxo-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl)methyl]thiophene-2-carbohydrazide
CID 103198399
2-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 79544630
2-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 106863575
1-[2-(4-aminopyrazol-1-yl)ethyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103194848
(4aR,7aS)-1-(2-fluoroethyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 127004412
1-(2-aminopropyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
CID 103196213

Frequently Asked Questions

What is the IUPAC name of 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 103194768) is 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is Nc1ccc(CN2CCCC3C(=O)NCC32)c(Cl)c1.
What is the InChIKey of 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is CJBXVYDWXUQYCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-12-6-10(16)4-3-9(12)8-18-5-1-2-11-13(18)7-17-14(11)19/h3-4,6,11,13H,1-2,5,7-8,16H2,(H,17,19).
What are the key properties of 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one 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 1-[(4-amino-2-chlorophenyl)methyl]-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 103194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).