N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

C39H45N9O4 — CID 176797258

IUPACN-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(-c3cnc4cccnn34)cc2cc1C(=O)NC1CCC(CCN2CCN(c3ccc(C4CCC(=O)NC4=O)c(C)c3)CC2)CC1
InChIInChI=1S/C39H45N9O4/c1-25-20-29(9-10-30(25)31-11-12-36(49)43-38(31)50)46-18-16-45(17-19-46)15-13-26-5-7-28(8-6-26)42-39(51)32-21-27-24-47(44-33(27)22-34(32)52-2)37-23-40-35-4-3-14-41-48(35)37/h3-4,9-10,14,20-24,26,28,31H,5-8,11-13,15-19H2,1-2H3,(H,42,51)(H,43,49,50)
InChIKeyWOXTYSAUJIPLQL-UHFFFAOYSA-N
MW703.85 g/mol
LogP4.41
Rot. Bonds9

About N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide

N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (PubChem CID 176797258) has the molecular formula C39H45N9O4 and a molecular weight of 703.85 g/mol. Its IUPAC name is N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
PubChem CID176797258
Molecular FormulaC39H45N9O4
Molecular Weight703.85 g/mol
Exact Mass703.36
IUPAC NameN-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide
SMILESCOc1cc2nn(-c3cnc4cccnn34)cc2cc1C(=O)NC1CCC(CCN2CCN(c3ccc(C4CCC(=O)NC4=O)c(C)c3)CC2)CC1
InChIInChI=1S/C39H45N9O4/c1-25-20-29(9-10-30(25)31-11-12-36(49)43-38(31)50)46-18-16-45(17-19-46)15-13-26-5-7-28(8-6-26)42-39(51)32-21-27-24-47(44-33(27)22-34(32)52-2)37-23-40-35-4-3-14-41-48(35)37/h3-4,9-10,14,20-24,26,28,31H,5-8,11-13,15-19H2,1-2H3,(H,42,51)(H,43,49,50)
InChIKeyWOXTYSAUJIPLQL-UHFFFAOYSA-N
XLogP4.41
TPSA138.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The IUPAC name of N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide (CID 176797258) is N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide.
What is the SMILES notation for N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The canonical SMILES for N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is COc1cc2nn(-c3cnc4cccnn34)cc2cc1C(=O)NC1CCC(CCN2CCN(c3ccc(C4CCC(=O)NC4=O)c(C)c3)CC2)CC1.
What is the InChIKey of N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
The InChIKey is WOXTYSAUJIPLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N9O4/c1-25-20-29(9-10-30(25)31-11-12-36(49)43-38(31)50)46-18-16-45(17-19-46)15-13-26-5-7-28(8-6-26)42-39(51)32-21-27-24-47(44-33(27)22-34(32)52-2)37-23-40-35-4-3-14-41-48(35)37/h3-4,9-10,14,20-24,26,28,31H,5-8,11-13,15-19H2,1-2H3,(H,42,51)(H,43,49,50).
What are the key properties of N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide?
N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide has a molecular weight of 703.85 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)-3-methylphenyl]piperazin-1-yl]ethyl]cyclohexyl]-2-imidazo[1,2-b]pyridazin-3-yl-6-methoxyindazole-5-carboxamide is sourced from PubChem (CID 176797258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).