2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

C20H23BrN2O3 — CID 118401645

IUPAC2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESC=C/C=C(\C=C/CBr)CN1Cc2ccnc(OCC3CCCO3)c2C1=O
InChIInChI=1S/C20H23BrN2O3/c1-2-5-15(6-3-9-21)12-23-13-16-8-10-22-19(18(16)20(23)24)26-14-17-7-4-11-25-17/h2-3,5-6,8,10,17H,1,4,7,9,11-14H2/b6-3-,15-5+
InChIKeyBEYLPWGTPDXSHZ-SHGZNFRFSA-N
MW419.32 g/mol
LogP3.66
Rot. Bonds8

About 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 118401645) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID118401645
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESC=C/C=C(\C=C/CBr)CN1Cc2ccnc(OCC3CCCO3)c2C1=O
InChIInChI=1S/C20H23BrN2O3/c1-2-5-15(6-3-9-21)12-23-13-16-8-10-22-19(18(16)20(23)24)26-14-17-7-4-11-25-17/h2-3,5-6,8,10,17H,1,4,7,9,11-14H2/b6-3-,15-5+
InChIKeyBEYLPWGTPDXSHZ-SHGZNFRFSA-N
XLogP3.66
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2,4-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 118377486
2-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 90166977
(2-fluoro-3-iminoprop-1-enyl)-[4-[[3-oxo-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclohepta-1,3,5-trien-1-yl]azanium
CID 163944548
methyl 4-methyl-2-(oxolan-2-ylmethoxy)pyridine-3-carboxylate
CID 131992608
4-cyclohexyloxy-2-(thiophen-2-ylmethyl)-1H-pyrrolo[3,4-c]pyridin-3-one
CID 131992685
4-(chloromethyl)-3-fluoro-2-(oxolan-2-ylmethoxy)pyridine
CID 105383749
N-methyl-1-(oxolan-2-ylmethoxy)isoquinolin-8-amine
CID 82572504
2-[[4-[(Z)-1-amino-2-[amino(methyl)amino]ethenyl]-2-fluorophenyl]methyl]-7-(oxolan-2-ylmethoxy)-3H-isoindol-1-one
CID 131992812
4-cyclobutyloxy-2-methyl-1H-pyrrolo[3,4-c]pyridin-3-one
CID 131992811
2,3-dimethyl-7-(oxolan-2-ylmethoxy)-1H-pyrrolo[2,3-c]pyridine
CID 11565020
1-(oxolan-2-ylmethoxy)-7-propan-2-yloxyisoquinoline-6-carboxamide
CID 166972445
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 118401645) is 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is C=C/C=C(\C=C/CBr)CN1Cc2ccnc(OCC3CCCO3)c2C1=O.
What is the InChIKey of 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BEYLPWGTPDXSHZ-SHGZNFRFSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-2-5-15(6-3-9-21)12-23-13-16-8-10-22-19(18(16)20(23)24)26-14-17-7-4-11-25-17/h2-3,5-6,8,10,17H,1,4,7,9,11-14H2/b6-3-,15-5+.
What are the key properties of 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 419.32 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(Z)-3-bromoprop-1-enyl]penta-2,4-dienyl]-4-(oxolan-2-ylmethoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 118401645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).