N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide

C26H32BN5O4 — CID 178122398

IUPACN-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)c3cc(NC(=O)C4CC4)nnc23)cc1
InChIInChI=1S/C26H32BN5O4/c1-25(2)26(3,4)36-27(35-25)20-14-28-23(32(5)15-16-7-11-18(34-6)12-8-16)22-19(20)13-21(30-31-22)29-24(33)17-9-10-17/h7-8,11-14,17H,9-10,15H2,1-6H3,(H,29,30,33)
InChIKeyNZVVEUDSDBHMOV-UHFFFAOYSA-N
MW489.39 g/mol
LogP3.32
Rot. Bonds7

About N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide

N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide (PubChem CID 178122398) has the molecular formula C26H32BN5O4 and a molecular weight of 489.39 g/mol. Its IUPAC name is N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
PubChem CID178122398
Molecular FormulaC26H32BN5O4
Molecular Weight489.39 g/mol
Exact Mass489.25
IUPAC NameN-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
SMILESCOc1ccc(CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)c3cc(NC(=O)C4CC4)nnc23)cc1
InChIInChI=1S/C26H32BN5O4/c1-25(2)26(3,4)36-27(35-25)20-14-28-23(32(5)15-16-7-11-18(34-6)12-8-16)22-19(20)13-21(30-31-22)29-24(33)17-9-10-17/h7-8,11-14,17H,9-10,15H2,1-6H3,(H,29,30,33)
InChIKeyNZVVEUDSDBHMOV-UHFFFAOYSA-N
XLogP3.32
TPSA98.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide with MolForge

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Related Compounds

N-[8-[ethyl-[(4-methoxyphenyl)methyl]amino]pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
CID 178122384
N-[6-[(4-methoxyphenyl)methylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113041743
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridin-7-amine
CID 167511620
N-[6-[2-(4-methoxyphenyl)ethylamino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113042762
N-[5-formyl-8-[(4-methoxyphenyl)methylamino]-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 170626940
N-[5-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]cyclopropanecarboxamide
CID 177360111
5-amino-6-[(4-methoxyphenyl)methyl-methylamino]pyridine-3-carboxylic acid
CID 81447512
N-[5-[benzyl(methyl)amino]-2-pyridinyl]-2-(4-methoxyphenyl)acetamide
CID 113026912
N-[3-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]-4-methylphenyl]cyclopropanecarboxamide
CID 55742102
4-[(4-methoxyphenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 81229074
4-N-benzyl-1-N-(4-methoxyphenyl)-4-N-methylcyclohexane-1,4-dicarboxamide
CID 109148327
N-[5-(6-methoxypyrazolo[1,5-a]pyridin-2-yl)-8-(methylamino)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide
CID 178121967

Frequently Asked Questions

What is the IUPAC name of N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?
The IUPAC name of N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide (CID 178122398) is N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide is COc1ccc(CN(C)c2ncc(B3OC(C)(C)C(C)(C)O3)c3cc(NC(=O)C4CC4)nnc23)cc1.
What is the InChIKey of N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?
The InChIKey is NZVVEUDSDBHMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BN5O4/c1-25(2)26(3,4)36-27(35-25)20-14-28-23(32(5)15-16-7-11-18(34-6)12-8-16)22-19(20)13-21(30-31-22)29-24(33)17-9-10-17/h7-8,11-14,17H,9-10,15H2,1-6H3,(H,29,30,33).
What are the key properties of N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide?
N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide has a molecular weight of 489.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[(4-methoxyphenyl)methyl-methylamino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrido[3,4-c]pyridazin-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 178122398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).