tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C30H32F3N5O3 — CID 166093173

IUPACtert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)25-7-5-18(16-24(25)30(31,32)33)21-15-23(26(34)36-17-21)19-4-6-22-20(14-19)8-9-35-27(22)39/h4-7,14-17H,8-13H2,1-3H3,(H2,34,36)(H,35,39)
InChIKeyZXLOLNNJFTWUCD-UHFFFAOYSA-N
MW567.61 g/mol
LogP5.36
Rot. Bonds3

About tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 166093173) has the molecular formula C30H32F3N5O3 and a molecular weight of 567.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID166093173
Molecular FormulaC30H32F3N5O3
Molecular Weight567.61 g/mol
Exact Mass567.25
IUPAC Nametert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)25-7-5-18(16-24(25)30(31,32)33)21-15-23(26(34)36-17-21)19-4-6-22-20(14-19)8-9-35-27(22)39/h4-7,14-17H,8-13H2,1-3H3,(H2,34,36)(H,35,39)
InChIKeyZXLOLNNJFTWUCD-UHFFFAOYSA-N
XLogP5.36
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]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

tert-butyl (2R,6S)-4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 166093189
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 166094415
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 166094581
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenyl]-4-methoxypiperidine-1-carboxylate
CID 166094094
tert-butyl 4-[4-[6-amino-2-fluoro-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]phenoxy]piperidine-1-carboxylate
CID 166093860
6-[2-amino-5-[4-(4-methyl-3-propan-2-ylpiperazin-1-yl)phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196811
6-[2-amino-5-(4-ethylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 70655199
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
tert-butyl 4-(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)piperazine-1-carboxylate
CID 10735270
6-[2-amino-5-[4-[(3S)-3-methylsulfonylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 166093396
6-[2-amino-5-(3-methylsulfonylphenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 161005705
6-[2-amino-5-[4-[(3R)-3-methylsulfinylpyrrolidin-1-yl]phenyl]-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167196632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 166093173) is tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)CCNC5=O)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is ZXLOLNNJFTWUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N5O3/c1-29(2,3)41-28(40)38-12-10-37(11-13-38)25-7-5-18(16-24(25)30(31,32)33)21-15-23(26(34)36-17-21)19-4-6-22-20(14-19)8-9-35-27(22)39/h4-7,14-17H,8-13H2,1-3H3,(H2,34,36)(H,35,39).
What are the key properties of tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 567.61 g/mol, XLogP of 5.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)-3-pyridinyl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 166093173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).