3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

About 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione

3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 155411578) has the molecular formula C38H38N8O4 and a molecular weight of 670.77 g/mol. Its IUPAC name is 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name	3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID	155411578
Molecular Formula	C38H38N8O4
Molecular Weight	670.77 g/mol
Exact Mass	670.30
IUPAC Name	3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILES	Nc1nnc(-c2ccccc2O)cc1-c1cnn(CC2CCC(OCCc3cccc4c3c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1
InChI	InChI=1S/C38H38N8O4/c39-36-29(19-30(43-44-36)27-6-1-2-9-33(27)47)25-20-41-45(22-25)21-23-10-12-26(13-11-23)50-18-16-24-5-3-8-31-35(24)28-7-4-17-40-37(28)46(31)32-14-15-34(48)42-38(32)49/h1-9,17,19-20,22-23,26,32,47H,10-16,18,21H2,(H2,39,44)(H,42,48,49)
InChIKey	IYSAPDGKWBPDKD-UHFFFAOYSA-N
XLogP	5.59
TPSA	163.07 Å²
H-Bond Donors	3
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.77
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 155411578) is 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(CC2CCC(OCCc3cccc4c3c3cccnc3n4C3CCC(=O)NC3=O)CC2)c1.

What is the InChIKey of 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

The InChIKey is IYSAPDGKWBPDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N8O4/c39-36-29(19-30(43-44-36)27-6-1-2-9-33(27)47)25-20-41-45(22-25)21-23-10-12-26(13-11-23)50-18-16-24-5-3-8-31-35(24)28-7-4-17-40-37(28)46(31)32-14-15-34(48)42-38(32)49/h1-9,17,19-20,22-23,26,32,47H,10-16,18,21H2,(H2,39,44)(H,42,48,49).

What are the key properties of 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?

3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 670.77 g/mol, XLogP of 5.59, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-[4-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]cyclohexyl]oxyethyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 155411578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).