methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate

C33H36FN5O4 — CID 122424570

IUPACmethyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nc(N(C)CC(=O)OC)c3cc(F)ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H36FN5O4/c1-38(21-29(40)43-3)32-26-18-24(34)14-15-25(26)31(30(36-32)23-12-8-5-9-13-23)37-33(41)35-28-20-39(16-17-42-2)19-27(28)22-10-6-4-7-11-22/h4-15,18,27-28H,16-17,19-21H2,1-3H3,(H2,35,37,41)/t27-,28+/m0/s1
InChIKeyXHKALIYIIFIABG-WUFINQPMSA-N
MW585.68 g/mol
LogP4.89
Rot. Bonds10

About methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate

methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate (PubChem CID 122424570) has the molecular formula C33H36FN5O4 and a molecular weight of 585.68 g/mol. Its IUPAC name is methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate
PubChem CID122424570
Molecular FormulaC33H36FN5O4
Molecular Weight585.68 g/mol
Exact Mass585.28
IUPAC Namemethyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nc(N(C)CC(=O)OC)c3cc(F)ccc23)[C@H](c2ccccc2)C1
InChIInChI=1S/C33H36FN5O4/c1-38(21-29(40)43-3)32-26-18-24(34)14-15-25(26)31(30(36-32)23-12-8-5-9-13-23)37-33(41)35-28-20-39(16-17-42-2)19-27(28)22-10-6-4-7-11-22/h4-15,18,27-28H,16-17,19-21H2,1-3H3,(H2,35,37,41)/t27-,28+/m0/s1
InChIKeyXHKALIYIIFIABG-WUFINQPMSA-N
XLogP4.89
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate?
The IUPAC name of methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate (CID 122424570) is methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate is COCCN1C[C@@H](NC(=O)Nc2c(-c3ccccc3)nc(N(C)CC(=O)OC)c3cc(F)ccc23)[C@H](c2ccccc2)C1.
What is the InChIKey of methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate?
The InChIKey is XHKALIYIIFIABG-WUFINQPMSA-N. The full InChI is InChI=1S/C33H36FN5O4/c1-38(21-29(40)43-3)32-26-18-24(34)14-15-25(26)31(30(36-32)23-12-8-5-9-13-23)37-33(41)35-28-20-39(16-17-42-2)19-27(28)22-10-6-4-7-11-22/h4-15,18,27-28H,16-17,19-21H2,1-3H3,(H2,35,37,41)/t27-,28+/m0/s1.
What are the key properties of methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate?
methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate has a molecular weight of 585.68 g/mol, XLogP of 4.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-fluoro-4-[[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]carbamoylamino]-3-phenylisoquinolin-1-yl]-methylamino]acetate is sourced from PubChem (CID 122424570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).