5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

C34H29ClN8O4 — CID 172610714

IUPAC5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(N4CCN(Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC4)c(Cl)c3)cc21
InChIInChI=1S/C34H29ClN8O4/c1-39-28-6-8-36-18-26(28)23-5-3-21(16-29(23)39)22-15-27(35)31(37-17-22)41-12-10-40(11-13-41)19-20-2-4-24-25(14-20)33(46)43(32(24)45)42-9-7-30(44)38-34(42)47/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,38,44,47)
InChIKeyYIZRENJMZZIGQB-UHFFFAOYSA-N
MW649.11 g/mol
LogP4.22
Rot. Bonds5

About 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione

5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (PubChem CID 172610714) has the molecular formula C34H29ClN8O4 and a molecular weight of 649.11 g/mol. Its IUPAC name is 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
PubChem CID172610714
Molecular FormulaC34H29ClN8O4
Molecular Weight649.11 g/mol
Exact Mass648.20
IUPAC Name5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3cnc(N4CCN(Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC4)c(Cl)c3)cc21
InChIInChI=1S/C34H29ClN8O4/c1-39-28-6-8-36-18-26(28)23-5-3-21(16-29(23)39)22-15-27(35)31(37-17-22)41-12-10-40(11-13-41)19-20-2-4-24-25(14-20)33(46)43(32(24)45)42-9-7-30(44)38-34(42)47/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,38,44,47)
InChIKeyYIZRENJMZZIGQB-UHFFFAOYSA-N
XLogP4.22
TPSA123.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.11
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione 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 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione (CID 172610714) is 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3cnc(N4CCN(Cc5ccc6c(c5)C(=O)N(N5CCC(=O)NC5=O)C6=O)CC4)c(Cl)c3)cc21.
What is the InChIKey of 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
The InChIKey is YIZRENJMZZIGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29ClN8O4/c1-39-28-6-8-36-18-26(28)23-5-3-21(16-29(23)39)22-15-27(35)31(37-17-22)41-12-10-40(11-13-41)19-20-2-4-24-25(14-20)33(46)43(32(24)45)42-9-7-30(44)38-34(42)47/h2-6,8,14-18H,7,9-13,19H2,1H3,(H,38,44,47).
What are the key properties of 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione?
5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione has a molecular weight of 649.11 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-chloro-5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]piperazin-1-yl]methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)isoindole-1,3-dione is sourced from PubChem (CID 172610714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).