6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine

C52H62ClN11O5 — CID 176985168

About 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine

6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine (PubChem CID 176985168) has the molecular formula C52H62ClN11O5 and a molecular weight of 956.59 g/mol. Its IUPAC name is 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine.

Molecular Properties

• Compound Name: 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine
• PubChem CID: 176985168
• Molecular Formula: C52H62ClN11O5
• Molecular Weight: 956.59 g/mol
• Exact Mass: 955.46
• IUPAC Name: 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine
• SMILES: CC(=O)N1CCc2c(c(-c3cccc4cc(C(=C/N)/C=N/CCOC5CC6(C5)CN(c5ccc(C=O)nn5)C6)ncc34)nn2C2CCOCC2)C1.CN.N#Cc1ccc(OC2CCCCC2)cc1Cl
• InChI: InChI=1S/C38H43N9O4.C13H14ClNO.CH5N/c1-25(49)45-11-7-35-33(21-45)37(44-47(35)29-8-12-50-13-9-29)31-4-2-3-26-15-34(41-20-32(26)31)27(18-39)19-40-10-14-51-30-16-38(17-30)23-46(24-38)36-6-5-28(22-48)42-43-36;14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11;1-2/h2-6,15,18-20,22,29-30H,7-14,16-17,21,23-24,39H2,1H3;6-8,11H,1-5H2;2H2,1H3/b27-18+,40-19+
• InChIKey: MFCVAYWUNWXLCU-BBUYSSLNSA-N
• XLogP: 7.51
• TPSA: 212.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.59
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine?

The IUPAC name of 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine (CID 176985168) is 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine.

What is the SMILES notation for 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine?

The canonical SMILES for 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine is CC(=O)N1CCc2c(c(-c3cccc4cc(C(=C/N)/C=N/CCOC5CC6(C5)CN(c5ccc(C=O)nn5)C6)ncc34)nn2C2CCOCC2)C1.CN.N#Cc1ccc(OC2CCCCC2)cc1Cl.

What is the InChIKey of 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine?

The InChIKey is MFCVAYWUNWXLCU-BBUYSSLNSA-N. The full InChI is InChI=1S/C38H43N9O4.C13H14ClNO.CH5N/c1-25(49)45-11-7-35-33(21-45)37(44-47(35)29-8-12-50-13-9-29)31-4-2-3-26-15-34(41-20-32(26)31)27(18-39)19-40-10-14-51-30-16-38(17-30)23-46(24-38)36-6-5-28(22-48)42-43-36;14-13-8-12(7-6-10(13)9-15)16-11-4-2-1-3-5-11;1-2/h2-6,15,18-20,22,29-30H,7-14,16-17,21,23-24,39H2,1H3;6-8,11H,1-5H2;2H2,1H3/b27-18+,40-19+;;.

What are the key properties of 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine?

6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine has a molecular weight of 956.59 g/mol, XLogP of 7.51, 12 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[2-[[(E)-2-[8-[5-acetyl-1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]isoquinolin-3-yl]-3-aminoprop-2-enylidene]amino]ethoxy]-2-azaspiro[3.3]heptan-2-yl]pyridazine-3-carbaldehyde;2-chloro-4-cyclohexyloxybenzonitrile;methanamine is sourced from PubChem (CID 176985168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).