2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

C31H26N6O2 — CID 117089055

IUPAC2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(Cc1cn(-c2ccc(Nc3nccc4ccccc34)nn2)c2ccccc12)NCCOc1ccccc1
InChIInChI=1S/C31H26N6O2/c38-30(32-18-19-39-24-9-2-1-3-10-24)20-23-21-37(27-13-7-6-11-25(23)27)29-15-14-28(35-36-29)34-31-26-12-5-4-8-22(26)16-17-33-31/h1-17,21H,18-20H2,(H,32,38)(H,33,34,35)
InChIKeyNBDUAJZGCPRENK-UHFFFAOYSA-N
MW514.59 g/mol
LogP5.45
Rot. Bonds9

About 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 117089055) has the molecular formula C31H26N6O2 and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
PubChem CID117089055
Molecular FormulaC31H26N6O2
Molecular Weight514.59 g/mol
Exact Mass514.21
IUPAC Name2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
SMILESO=C(Cc1cn(-c2ccc(Nc3nccc4ccccc34)nn2)c2ccccc12)NCCOc1ccccc1
InChIInChI=1S/C31H26N6O2/c38-30(32-18-19-39-24-9-2-1-3-10-24)20-23-21-37(27-13-7-6-11-25(23)27)29-15-14-28(35-36-29)34-31-26-12-5-4-8-22(26)16-17-33-31/h1-17,21H,18-20H2,(H,32,38)(H,33,34,35)
InChIKeyNBDUAJZGCPRENK-UHFFFAOYSA-N
XLogP5.45
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(7-methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-3,4-dihydro-1H-quinolin-2-one
CID 57691054
5-[3-[(7-Methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-dihydroindol-2-one
CID 57691206
4-ethoxy-2-(4-fluorophenyl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)quinoline-7-carboxamide
CID 134164643
6-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297211
6-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2,3-diphenyl-5-(pyridin-2-ylamino)-4H-pyrazolo[1,5-a]pyrimidin-7-one
CID 137297439
3-(2,4-dimethylpyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidin-3-yl)-N-(2-ethoxyphenyl)propanamide
CID 16009046
6-[3-[(7-Methoxyquinolin-4-yl)oxymethyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]piperidin-2-one
CID 76594440
4-ethoxy-2-(2-methyl-4-pyridinyl)-N-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)quinoline-7-carboxamide
CID 122431406
N-(2-phenoxyethyl)-1-pyrimidin-2-ylindazole-3-carboxamide
CID 172437267
4-((6-Phenyl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)quinoline-7-carboxamide
CID 25065133
1-(4-(6-(4-methoxyphenyl)pyridazin-3-yl)piperazin-1-yl)-2-(1-methyl-1H-indol-3-yl)ethanone
CID 45501855
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[6-[4-(trifluoromethyl)anilino]pyridazin-3-yl]indol-3-yl]acetamide
CID 117090500

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?
The IUPAC name of 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (CID 117089055) is 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.
What is the SMILES notation for 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?
The canonical SMILES for 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is O=C(Cc1cn(-c2ccc(Nc3nccc4ccccc34)nn2)c2ccccc12)NCCOc1ccccc1.
What is the InChIKey of 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?
The InChIKey is NBDUAJZGCPRENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O2/c38-30(32-18-19-39-24-9-2-1-3-10-24)20-23-21-37(27-13-7-6-11-25(23)27)29-15-14-28(35-36-29)34-31-26-12-5-4-8-22(26)16-17-33-31/h1-17,21H,18-20H2,(H,32,38)(H,33,34,35).
What are the key properties of 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?
2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 514.59 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-(isoquinolin-1-ylamino)pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 117089055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).