N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine

C28H35Cl2N5O3 — CID 129158082

About N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine (PubChem CID 129158082) has the molecular formula C28H35Cl2N5O3 and a molecular weight of 560.53 g/mol. Its IUPAC name is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine.

Molecular Properties

• Compound Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine
• PubChem CID: 129158082
• Molecular Formula: C28H35Cl2N5O3
• Molecular Weight: 560.53 g/mol
• Exact Mass: 559.21
• IUPAC Name: N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine
• SMILES: CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cc(NCCOCCOCCOCCN)cnn3)c2)C1
• InChI: InChI=1S/C28H35Cl2N5O3/c1-35-18-25(24-14-22(29)15-27(30)26(24)19-35)20-3-2-4-21(13-20)28-16-23(17-33-34-28)32-6-8-37-10-12-38-11-9-36-7-5-31/h2-4,13-17,25H,5-12,18-19,31H2,1H3,(H,32,34)/t25-/m0/s1
• InChIKey: FZHGICPGJJSOIS-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 94.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine?

The IUPAC name of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine (CID 129158082) is N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine.

What is the SMILES notation for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine?

The canonical SMILES for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine is CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(-c3cc(NCCOCCOCCOCCN)cnn3)c2)C1.

What is the InChIKey of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine?

The InChIKey is FZHGICPGJJSOIS-VWLOTQADSA-N. The full InChI is InChI=1S/C28H35Cl2N5O3/c1-35-18-25(24-14-22(29)15-27(30)26(24)19-35)20-3-2-4-21(13-20)28-16-23(17-33-34-28)32-6-8-37-10-12-38-11-9-36-7-5-31/h2-4,13-17,25H,5-12,18-19,31H2,1H3,(H,32,34)/t25-/m0/s1.

What are the key properties of N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine?

N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine has a molecular weight of 560.53 g/mol, XLogP of 4.45, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]-6-[3-[(4S)-6,8-dichloro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl]phenyl]pyridazin-4-amine is sourced from PubChem (CID 129158082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).