tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate

C29H36FN3O5 — CID 140785516

About tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate

tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate (PubChem CID 140785516) has the molecular formula C29H36FN3O5 and a molecular weight of 525.62 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
• PubChem CID: 140785516
• Molecular Formula: C29H36FN3O5
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate
• SMILES: CCOc1nccc2c(C(=O)c3cc(OCCN(C)C)c(C(C)NC(=O)OC(C)(C)C)cc3F)cccc12
• InChI: InChI=1S/C29H36FN3O5/c1-8-36-27-21-11-9-10-20(19(21)12-13-31-27)26(34)23-17-25(37-15-14-33(6)7)22(16-24(23)30)18(2)32-28(35)38-29(3,4)5/h9-13,16-18H,8,14-15H2,1-7H3,(H,32,35)
• InChIKey: VEVTVDWWTCUNKR-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 89.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate?

The IUPAC name of tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate (CID 140785516) is tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate is CCOc1nccc2c(C(=O)c3cc(OCCN(C)C)c(C(C)NC(=O)OC(C)(C)C)cc3F)cccc12.

What is the InChIKey of tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate?

The InChIKey is VEVTVDWWTCUNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36FN3O5/c1-8-36-27-21-11-9-10-20(19(21)12-13-31-27)26(34)23-17-25(37-15-14-33(6)7)22(16-24(23)30)18(2)32-28(35)38-29(3,4)5/h9-13,16-18H,8,14-15H2,1-7H3,(H,32,35).

What are the key properties of tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate?

tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate has a molecular weight of 525.62 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[2-[2-(dimethylamino)ethoxy]-4-(1-ethoxyisoquinoline-5-carbonyl)-5-fluorophenyl]ethyl]carbamate is sourced from PubChem (CID 140785516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).