3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

C23H19Cl2N3O2 — CID 143338176

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1c#cc(CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H19Cl2N3O2/c1-13-18(10-26)21(17-8-5-15(24)9-20(17)25)19-12-28(23(29)22(19)27-13)11-14-3-6-16(30-2)7-4-14/h3,5-6,8-9H,10-12,26H2,1-2H3
InChIKeyOOGUXMWJVFKUEM-UHFFFAOYSA-N
MW440.33 g/mol
LogP4.59
Rot. Bonds5

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one

3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (PubChem CID 143338176) has the molecular formula C23H19Cl2N3O2 and a molecular weight of 440.33 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
PubChem CID143338176
Molecular FormulaC23H19Cl2N3O2
Molecular Weight440.33 g/mol
Exact Mass439.09
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one
SMILESCOc1c#cc(CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1
InChIInChI=1S/C23H19Cl2N3O2/c1-13-18(10-26)21(17-8-5-15(24)9-20(17)25)19-12-28(23(29)22(19)27-13)11-14-3-6-16(30-2)7-4-14/h3,5-6,8-9H,10-12,26H2,1-2H3
InChIKeyOOGUXMWJVFKUEM-UHFFFAOYSA-N
XLogP4.59
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one with MolForge

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Related Compounds

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-pyrrolo[3,4-b]pyridin-7-one
CID 57398006
1-[2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]acetyl]piperidine-4-carboxamide
CID 57401419
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5,6-dihydropyrrolo[3,4-b]pyridin-7-one
CID 15950456
3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]propanoic acid
CID 15950616
[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-methylcarbamic acid
CID 67504650
tert-butyl (2R)-3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-methylpropanoate
CID 73333319
tert-butyl N-[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]-N-methylcarbamate
CID 91471870
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[2-[[(E)-ethylidene(methyl)-λ4-sulfanyl]-methylamino]ethyl]-2-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 163876330
ethyl 3-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]pyrrolidine-1-carboxylate
CID 67505048
[4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methylazanium
CID 78226013
3-(aminomethyl)-4-(2,4-dichlorophenyl)-5-hydroxy-2-methyl-6H-1,6-naphthyridin-7-one
CID 136503853
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-ethylpyrazol-3-yl)acetamide
CID 15950835

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one (CID 143338176) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is COc1c#cc(CN2Cc3c(nc(C)c(CN)c3-c3ccc(Cl)cc3Cl)C2=O)cc1.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
The InChIKey is OOGUXMWJVFKUEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O2/c1-13-18(10-26)21(17-8-5-15(24)9-20(17)25)19-12-28(23(29)22(19)27-13)11-14-3-6-16(30-2)7-4-14/h3,5-6,8-9H,10-12,26H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one has a molecular weight of 440.33 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-[(4-methoxycyclohexa-1,3-dien-5-yn-1-yl)methyl]-2-methyl-5H-pyrrolo[3,4-b]pyridin-7-one is sourced from PubChem (CID 143338176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).