tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate

C30H39N3O5 — CID 86605068

About tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate (PubChem CID 86605068) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate
• PubChem CID: 86605068
• Molecular Formula: C30H39N3O5
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.29
• IUPAC Name: tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate
• SMILES: COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)=NC(C)(C)C2
• InChI: InChI=1S/C30H39N3O5/c1-28(2,3)38-27(35)31-13-12-23(34)32-20-11-9-10-18(14-20)25-24-19(16-29(4,5)33-25)15-22(36-8)26-21(24)17-30(6,7)37-26/h9-11,14-15H,12-13,16-17H2,1-8H3,(H,31,35)(H,32,34)
• InChIKey: FTBJODDLECGZCE-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate (CID 86605068) is tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate is COc1cc2c(c3c1OC(C)(C)C3)C(c1cccc(NC(=O)CCNC(=O)OC(C)(C)C)c1)=NC(C)(C)C2.

What is the InChIKey of tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate?

The InChIKey is FTBJODDLECGZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5/c1-28(2,3)38-27(35)31-13-12-23(34)32-20-11-9-10-18(14-20)25-24-19(16-29(4,5)33-25)15-22(36-8)26-21(24)17-30(6,7)37-26/h9-11,14-15H,12-13,16-17H2,1-8H3,(H,31,35)(H,32,34).

What are the key properties of tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate has a molecular weight of 521.66 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[3-(6-methoxy-3,3,8,8-tetramethyl-4,9-dihydrofuro[2,3-h]isoquinolin-1-yl)anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 86605068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).