3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

About 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 167418068) has the molecular formula C34H29N11O3 and a molecular weight of 639.68 g/mol. Its IUPAC name is 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID	167418068
Molecular Formula	C34H29N11O3
Molecular Weight	639.68 g/mol
Exact Mass	639.25
IUPAC Name	3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILES	Nc1nnc(-c2ccccc2O)cc1-c1ccn(CCc2cn(Cc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)nn2)n1
InChI	InChI=1S/C34H29N11O3/c35-32-25(17-27(39-40-32)23-4-1-2-6-30(23)46)26-12-15-43(41-26)14-11-21-19-44(42-38-21)18-20-7-8-28-24(16-20)22-5-3-13-36-33(22)45(28)29-9-10-31(47)37-34(29)48/h1-8,12-13,15-17,19,29,46H,9-11,14,18H2,(H2,35,40)(H,37,47,48)
InChIKey	DXHCKPJZDWNRCM-UHFFFAOYSA-N
XLogP	3.66
TPSA	184.55 Å²
H-Bond Donors	3
H-Bond Acceptors	13
Rotatable Bonds	8
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.68
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 167418068) is 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1ccn(CCc2cn(Cc3ccc4c(c3)c3cccnc3n4C3CCC(=O)NC3=O)nn2)n1.

What is the InChIKey of 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The InChIKey is DXHCKPJZDWNRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N11O3/c35-32-25(17-27(39-40-32)23-4-1-2-6-30(23)46)26-12-15-43(41-26)14-11-21-19-44(42-38-21)18-20-7-8-28-24(16-20)22-5-3-13-36-33(22)45(28)29-9-10-31(47)37-34(29)48/h1-8,12-13,15-17,19,29,46H,9-11,14,18H2,(H2,35,40)(H,37,47,48).

What are the key properties of 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 639.68 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethyl]triazol-1-yl]methyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 167418068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).