9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate

C41H39N3O5 — CID 122188658

About 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate

9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate (PubChem CID 122188658) has the molecular formula C41H39N3O5 and a molecular weight of 653.78 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate.

Molecular Properties

• Compound Name: 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
• PubChem CID: 122188658
• Molecular Formula: C41H39N3O5
• Molecular Weight: 653.78 g/mol
• Exact Mass: 653.29
• IUPAC Name: 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate
• SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2
• InChI: InChI=1S/C41H39N3O5/c1-47-38-23-28-20-22-44(25-29(28)24-39(38)48-2)21-19-27-15-17-30(18-16-27)42-40(45)35-13-7-8-14-37(35)43-41(46)49-26-36-33-11-5-3-9-31(33)32-10-4-6-12-34(32)36/h3-18,23-24,36H,19-22,25-26H2,1-2H3,(H,42,45)(H,43,46)
• InChIKey: VDDMODPDYJRYGE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.78
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate?

The IUPAC name of 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate (CID 122188658) is 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate.

What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate?

The canonical SMILES for 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate is COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)OCC3c4ccccc4-c4ccccc43)cc1)CC2.

What is the InChIKey of 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate?

The InChIKey is VDDMODPDYJRYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N3O5/c1-47-38-23-28-20-22-44(25-29(28)24-39(38)48-2)21-19-27-15-17-30(18-16-27)42-40(45)35-13-7-8-14-37(35)43-41(46)49-26-36-33-11-5-3-9-31(33)32-10-4-6-12-34(32)36/h3-18,23-24,36H,19-22,25-26H2,1-2H3,(H,42,45)(H,43,46).

What are the key properties of 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate?

9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate has a molecular weight of 653.78 g/mol, XLogP of 7.92, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9H-fluoren-9-ylmethyl N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 122188658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).