carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid

C50H42FN5O5 — CID 68814851

IUPACcarboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N(C(=O)O)C(=O)O)nccc3c2)c2nc(-c3ccccc3)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C50H42FN5O5/c1-3-33-29-41(44(51)43(30-33)61-4-2)45(53-39-25-26-40-35(31-39)27-28-52-46(40)56(48(57)58)49(59)60)47-54-42(34-17-9-5-10-18-34)32-55(47)50(36-19-11-6-12-20-36,37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32,45,53H,3-4H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyPAFDWRXAJANLPI-UHFFFAOYSA-N
MW811.91 g/mol
LogP11.40
Rot. Bonds13

About carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid

carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid (PubChem CID 68814851) has the molecular formula C50H42FN5O5 and a molecular weight of 811.91 g/mol. Its IUPAC name is carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid.

Molecular Properties

Compound Namecarboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid
PubChem CID68814851
Molecular FormulaC50H42FN5O5
Molecular Weight811.91 g/mol
Exact Mass811.32
IUPAC Namecarboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid
SMILESCCOc1cc(CC)cc(C(Nc2ccc3c(N(C(=O)O)C(=O)O)nccc3c2)c2nc(-c3ccccc3)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C50H42FN5O5/c1-3-33-29-41(44(51)43(30-33)61-4-2)45(53-39-25-26-40-35(31-39)27-28-52-46(40)56(48(57)58)49(59)60)47-54-42(34-17-9-5-10-18-34)32-55(47)50(36-19-11-6-12-20-36,37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32,45,53H,3-4H2,1-2H3,(H,57,58)(H,59,60)
InChIKeyPAFDWRXAJANLPI-UHFFFAOYSA-N
XLogP11.40
TPSA129.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.91
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid?
The IUPAC name of carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid (CID 68814851) is carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid.
What is the SMILES notation for carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid?
The canonical SMILES for carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid is CCOc1cc(CC)cc(C(Nc2ccc3c(N(C(=O)O)C(=O)O)nccc3c2)c2nc(-c3ccccc3)cn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid?
The InChIKey is PAFDWRXAJANLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H42FN5O5/c1-3-33-29-41(44(51)43(30-33)61-4-2)45(53-39-25-26-40-35(31-39)27-28-52-46(40)56(48(57)58)49(59)60)47-54-42(34-17-9-5-10-18-34)32-55(47)50(36-19-11-6-12-20-36,37-21-13-7-14-22-37)38-23-15-8-16-24-38/h5-32,45,53H,3-4H2,1-2H3,(H,57,58)(H,59,60).
What are the key properties of carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid?
carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid has a molecular weight of 811.91 g/mol, XLogP of 11.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy-[6-[[(3-ethoxy-5-ethyl-2-fluorophenyl)-(4-phenyl-1-tritylimidazol-2-yl)methyl]amino]isoquinolin-1-yl]carbamic acid is sourced from PubChem (CID 68814851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).