[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid

C34H29F3N2O5 — CID 66810813

About [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid

[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid (PubChem CID 66810813) has the molecular formula C34H29F3N2O5 and a molecular weight of 602.61 g/mol. Its IUPAC name is [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
• PubChem CID: 66810813
• Molecular Formula: C34H29F3N2O5
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.20
• IUPAC Name: [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid
• SMILES: O=C(O)N(C[C@H](COCc1ccccc1)OCc1ccccc1)c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1
• InChI: InChI=1S/C34H29F3N2O5/c35-34(36,37)30-14-8-7-13-28(30)31-17-25-15-16-26(18-29(25)32(40)38-31)39(33(41)42)19-27(44-21-24-11-5-2-6-12-24)22-43-20-23-9-3-1-4-10-23/h1-18,27H,19-22H2,(H,38,40)(H,41,42)/t27-/m1/s1
• InChIKey: IQZNIWMNALXJIK-HHHXNRCGSA-N
• XLogP: 7.50
• TPSA: 91.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?

The IUPAC name of [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid (CID 66810813) is [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid.

What is the SMILES notation for [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?

The canonical SMILES for [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid is O=C(O)N(C[C@H](COCc1ccccc1)OCc1ccccc1)c1ccc2cc(-c3ccccc3C(F)(F)F)[nH]c(=O)c2c1.

What is the InChIKey of [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?

The InChIKey is IQZNIWMNALXJIK-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H29F3N2O5/c35-34(36,37)30-14-8-7-13-28(30)31-17-25-15-16-26(18-29(25)32(40)38-31)39(33(41)42)19-27(44-21-24-11-5-2-6-12-24)22-43-20-23-9-3-1-4-10-23/h1-18,27H,19-22H2,(H,38,40)(H,41,42)/t27-/m1/s1.

What are the key properties of [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid?

[(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid has a molecular weight of 602.61 g/mol, XLogP of 7.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2,3-bis(phenylmethoxy)propyl]-[1-oxo-3-[2-(trifluoromethyl)phenyl]-2H-isoquinolin-7-yl]carbamic acid is sourced from PubChem (CID 66810813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).