tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate

C33H40F2N4O4 — CID 67295652

IUPACtert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate
SMILESCCCn1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C33H40F2N4O4/c1-5-14-39-26(20-37-15-17-38(18-16-37)32(42)43-33(2,3)4)28(24-10-7-11-25(35)27(24)31(39)41)30(40)36-29(21-12-13-21)22-8-6-9-23(34)19-22/h6-11,19,21,29H,5,12-18,20H2,1-4H3,(H,36,40)
InChIKeyYDIMFNPKRYUPFN-UHFFFAOYSA-N
MW594.70 g/mol
LogP5.62
Rot. Bonds8

About tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 67295652) has the molecular formula C33H40F2N4O4 and a molecular weight of 594.70 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate
PubChem CID67295652
Molecular FormulaC33H40F2N4O4
Molecular Weight594.70 g/mol
Exact Mass594.30
IUPAC Nametert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate
SMILESCCCn1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O
InChIInChI=1S/C33H40F2N4O4/c1-5-14-39-26(20-37-15-17-38(18-16-37)32(42)43-33(2,3)4)28(24-10-7-11-25(35)27(24)31(39)41)30(40)36-29(21-12-13-21)22-8-6-9-23(34)19-22/h6-11,19,21,29H,5,12-18,20H2,1-4H3,(H,36,40)
InChIKeyYDIMFNPKRYUPFN-UHFFFAOYSA-N
XLogP5.62
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.70
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

N-[cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-1-oxo-3-(piperazin-1-ylmethyl)-2-propylisoquinoline-4-carboxamide
CID 75165211
tert-butyl N-[3-(bromomethyl)-4-[[(S)-cyclobutyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxoisoquinolin-2-yl]-N-propylcarbamate
CID 59253027
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-2-(2,2-difluoropropyl)-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253034
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-2,3-dimethyl-1-oxoisoquinoline-4-carboxamide
CID 59253073
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(3-morpholin-4-ylpropyl)-1-oxoisoquinoline-4-carboxamide
CID 45111197
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-2-ethoxy-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 45111345
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-oxoisoquinoline-4-carboxamide
CID 45377791
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-(propylamino)isoquinoline-4-carboxamide
CID 59253002
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxo-2-[[(3R)-pyrrolidin-3-yl]methyl]isoquinoline-4-carboxamide
CID 59253045
N-[(S)-cyclobutyl-(3-fluorophenyl)methyl]-8-fluoro-2-(3-fluoropropylamino)-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 59253067
2-[(E)-1-amino-1-methyliminopent-2-en-2-yl]-N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-1-oxoisoquinoline-4-carboxamide
CID 143917106
N-[(S)-cyclopropyl-(3-fluorophenyl)methyl]-8-fluoro-3-methyl-2-(4-methyl-3-pyridinyl)-1-oxoisoquinoline-4-carboxamide
CID 58286926

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate (CID 67295652) is tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate is CCCn1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C(=O)NC(c2cccc(F)c2)C2CC2)c2cccc(F)c2c1=O.
What is the InChIKey of tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YDIMFNPKRYUPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N4O4/c1-5-14-39-26(20-37-15-17-38(18-16-37)32(42)43-33(2,3)4)28(24-10-7-11-25(35)27(24)31(39)41)30(40)36-29(21-12-13-21)22-8-6-9-23(34)19-22/h6-11,19,21,29H,5,12-18,20H2,1-4H3,(H,36,40).
What are the key properties of tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 594.70 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[cyclopropyl-(3-fluorophenyl)methyl]carbamoyl]-8-fluoro-1-oxo-2-propylisoquinolin-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 67295652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).