tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate

C25H36ClN5O5 — CID 175963753

About tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate

tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate (PubChem CID 175963753) has the molecular formula C25H36ClN5O5 and a molecular weight of 522.05 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate
• PubChem CID: 175963753
• Molecular Formula: C25H36ClN5O5
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.24
• IUPAC Name: tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate
• SMILES: Cn1ncc(Nc2ccc3c(c2)CCN(CCOCCOCCNC(=O)OC(C)(C)C)C3)c(Cl)c1=O
• InChI: InChI=1S/C25H36ClN5O5/c1-25(2,3)36-24(33)27-8-11-34-13-14-35-12-10-31-9-7-18-15-20(6-5-19(18)17-31)29-21-16-28-30(4)23(32)22(21)26/h5-6,15-16,29H,7-14,17H2,1-4H3,(H,27,33)
• InChIKey: PRXWRZMBBAUFDF-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate (CID 175963753) is tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate is Cn1ncc(Nc2ccc3c(c2)CCN(CCOCCOCCNC(=O)OC(C)(C)C)C3)c(Cl)c1=O.

What is the InChIKey of tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate?

The InChIKey is PRXWRZMBBAUFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClN5O5/c1-25(2,3)36-24(33)27-8-11-34-13-14-35-12-10-31-9-7-18-15-20(6-5-19(18)17-31)29-21-16-28-30(4)23(32)22(21)26/h5-6,15-16,29H,7-14,17H2,1-4H3,(H,27,33).

What are the key properties of tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate?

tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 522.05 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[2-[6-[(5-chloro-1-methyl-6-oxopyridazin-4-yl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 175963753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).