1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C30H26N4O4 — CID 11049430

IUPAC1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIInChI=1S/C30H26N4O4/c1-35-24-9-7-18(13-26(24)36-2)20-15-31-30(32-16-20)34-12-11-22-21-5-3-4-6-23(21)33-28(22)29(34)19-8-10-25-27(14-19)38-17-37-25/h3-10,13-16,29,33H,11-12,17H2,1-2H3
InChIKeyDQBJCYDEYXHIFJ-UHFFFAOYSA-N
MW506.56 g/mol
LogP5.52
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 11049430) has the molecular formula C30H26N4O4 and a molecular weight of 506.56 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
PubChem CID11049430
Molecular FormulaC30H26N4O4
Molecular Weight506.56 g/mol
Exact Mass506.20
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
SMILESCOc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC
InChIInChI=1S/C30H26N4O4/c1-35-24-9-7-18(13-26(24)36-2)20-15-31-30(32-16-20)34-12-11-22-21-5-3-4-6-23(21)33-28(22)29(34)19-8-10-25-27(14-19)38-17-37-25/h3-10,13-16,29,33H,11-12,17H2,1-2H3
InChIKeyDQBJCYDEYXHIFJ-UHFFFAOYSA-N
XLogP5.52
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.56
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole 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 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 11049430) is 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COc1ccc(-c2cnc(N3CCc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)nc2)cc1OC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
The InChIKey is DQBJCYDEYXHIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4/c1-35-24-9-7-18(13-26(24)36-2)20-15-31-30(32-16-20)34-12-11-22-21-5-3-4-6-23(21)33-28(22)29(34)19-8-10-25-27(14-19)38-17-37-25/h3-10,13-16,29,33H,11-12,17H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?
1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 506.56 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[5-(3,4-dimethoxyphenyl)pyrimidin-2-yl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 11049430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).