[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine

C22H21Cl2N3 — CID 15950384

IUPAC[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2
InChIInChI=1S/C22H21Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9H,10-13,25H2,1H3
InChIKeySVXNNKHVIMXUBX-UHFFFAOYSA-N
MW398.34 g/mol
LogP5.34
Rot. Bonds4

About [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine

[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine (PubChem CID 15950384) has the molecular formula C22H21Cl2N3 and a molecular weight of 398.34 g/mol. Its IUPAC name is [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine.

Molecular Properties

Compound Name[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine
PubChem CID15950384
Molecular FormulaC22H21Cl2N3
Molecular Weight398.34 g/mol
Exact Mass397.11
IUPAC Name[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2
InChIInChI=1S/C22H21Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9H,10-13,25H2,1H3
InChIKeySVXNNKHVIMXUBX-UHFFFAOYSA-N
XLogP5.34
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine?
The IUPAC name of [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine (CID 15950384) is [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine.
What is the SMILES notation for [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine?
The canonical SMILES for [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(Cc1ccccc1)C2.
What is the InChIKey of [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine?
The InChIKey is SVXNNKHVIMXUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3/c1-14-18(10-25)22(17-8-7-16(23)9-20(17)24)19-12-27(13-21(19)26-14)11-15-5-3-2-4-6-15/h2-9H,10-13,25H2,1H3.
What are the key properties of [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine?
[6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine has a molecular weight of 398.34 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-benzyl-4-(2,4-dichlorophenyl)-2-methyl-5,7-dihydropyrrolo[3,4-b]pyridin-3-yl]methanamine is sourced from PubChem (CID 15950384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).