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

C40H41N9O3 — CID 166016877

IUPAC3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)CC3)CC2)c1
InChIInChI=1S/C40H41N9O3/c41-38-31(21-33(45-46-38)30-4-1-2-6-36(30)50)26-22-43-48(23-26)28-15-18-47(19-16-28)27-10-7-24(8-11-27)25-9-12-34-32(20-25)29-5-3-17-42-39(29)49(34)35-13-14-37(51)44-40(35)52/h1-6,9,12,17,20-24,27-28,35,50H,7-8,10-11,13-16,18-19H2,(H2,41,46)(H,44,51,52)
InChIKeyHFRDXWLPMLVOIW-UHFFFAOYSA-N
MW695.83 g/mol
LogP6.14
Rot. Bonds6

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

3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (PubChem CID 166016877) has the molecular formula C40H41N9O3 and a molecular weight of 695.83 g/mol. Its IUPAC name is 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
PubChem CID166016877
Molecular FormulaC40H41N9O3
Molecular Weight695.83 g/mol
Exact Mass695.33
IUPAC Name3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione
SMILESNc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)CC3)CC2)c1
InChIInChI=1S/C40H41N9O3/c41-38-31(21-33(45-46-38)30-4-1-2-6-36(30)50)26-22-43-48(23-26)28-15-18-47(19-16-28)27-10-7-24(8-11-27)25-9-12-34-32(20-25)29-5-3-17-42-39(29)49(34)35-13-14-37(51)44-40(35)52/h1-6,9,12,17,20-24,27-28,35,50H,7-8,10-11,13-16,18-19H2,(H2,41,46)(H,44,51,52)
InChIKeyHFRDXWLPMLVOIW-UHFFFAOYSA-N
XLogP6.14
TPSA157.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.83
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione (CID 166016877) is 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is Nc1nnc(-c2ccccc2O)cc1-c1cnn(C2CCN(C3CCC(c4ccc5c(c4)c4cccnc4n5C4CCC(=O)NC4=O)CC3)CC2)c1.
What is the InChIKey of 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
The InChIKey is HFRDXWLPMLVOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41N9O3/c41-38-31(21-33(45-46-38)30-4-1-2-6-36(30)50)26-22-43-48(23-26)28-15-18-47(19-16-28)27-10-7-24(8-11-27)25-9-12-34-32(20-25)29-5-3-17-42-39(29)49(34)35-13-14-37(51)44-40(35)52/h1-6,9,12,17,20-24,27-28,35,50H,7-8,10-11,13-16,18-19H2,(H2,41,46)(H,44,51,52).
What are the key properties of 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione?
3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione has a molecular weight of 695.83 g/mol, XLogP of 6.14, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]piperidin-1-yl]cyclohexyl]pyrido[2,3-b]indol-9-yl]piperidine-2,6-dione is sourced from PubChem (CID 166016877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).