tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

C23H36N4O4 — CID 69448373

About tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (PubChem CID 69448373) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
• PubChem CID: 69448373
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate
• SMILES: COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCNC(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C23H36N4O4/c1-23(2,3)31-22(29)24-10-8-21(28)27-11-9-17-18(16-27)19(6-7-20(17)30-5)26-14-12-25(4)13-15-26/h6-7H,8-16H2,1-5H3,(H,24,29)
• InChIKey: MGCMCEOYWBGQFW-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate (CID 69448373) is tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is COc1ccc(N2CCN(C)CC2)c2c1CCN(C(=O)CCNC(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

The InChIKey is MGCMCEOYWBGQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(29)24-10-8-21(28)27-11-9-17-18(16-27)19(6-7-20(17)30-5)26-14-12-25(4)13-15-26/h6-7H,8-16H2,1-5H3,(H,24,29).

What are the key properties of tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate?

tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate has a molecular weight of 432.57 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 69448373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).