tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate

C29H33FN4O3 — CID 158628491

IUPACtert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1
InChIInChI=1S/C29H33FN4O3/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3
InChIKeyQZZMJOXPCKIREF-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 158628491) has the molecular formula C29H33FN4O3 and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
PubChem CID158628491
Molecular FormulaC29H33FN4O3
Molecular Weight504.61 g/mol
Exact Mass504.25
IUPAC Nametert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1
InChIInChI=1S/C29H33FN4O3/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3
InChIKeyQZZMJOXPCKIREF-UHFFFAOYSA-N
XLogP5.32
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
CID 90355648
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617
tert-butyl 4-(2-amino-5-cyclopropyl-3-pyridinyl)piperazine-1-carboxylate;ethane
CID 165132372
tert-butyl 4-(6-fluoroquinolin-4-yl)piperazine-1-carboxylate
CID 121318185
tert-butyl 4-[8-cyclopropyl-3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]quinolin-7-yl]piperazine-1-carboxylate
CID 159012840
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[4-[2-(2-aminophenyl)acetyl]-3-cyclopropylphenyl]piperazine-1-carboxylate
CID 157380575
2-(2-amino-5-fluorophenyl)-1-(8-cyclopropyl-7-piperazin-1-ylquinolin-3-yl)ethanone
CID 157268874
tert-butyl 4-[1-(4-amino-2-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate;ethane
CID 170749699
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-[(4-fluoro-2-pyrrolidin-1-ylphenoxy)methyl]piperidine-1-carboxylate
CID 168514807

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (CID 158628491) is tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Cc4ccc(F)cc4N)ncc3c2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is QZZMJOXPCKIREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O3/c1-29(2,3)37-28(36)34-12-10-33(11-13-34)25-9-7-19-14-24(32-17-22(19)27(25)18-4-5-18)26(35)15-20-6-8-21(30)16-23(20)31/h6-9,14,16-18H,4-5,10-13,15,31H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 158628491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).