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

C28H32FN5O3 — CID 90355648

IUPACtert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)N(N)c4ccc(F)cc4)ncc3c2C2CC2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24-11-6-19-16-23(31-17-22(19)25(24)18-4-5-18)26(35)34(30)21-9-7-20(29)8-10-21/h6-11,16-18H,4-5,12-15,30H2,1-3H3
InChIKeyDCQDOCUDSIRQPB-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.83
Rot. Bonds4

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

tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 90355648) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
PubChem CID90355648
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Nametert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)N(N)c4ccc(F)cc4)ncc3c2C2CC2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24-11-6-19-16-23(31-17-22(19)25(24)18-4-5-18)26(35)34(30)21-9-7-20(29)8-10-21/h6-11,16-18H,4-5,12-15,30H2,1-3H3
InChIKeyDCQDOCUDSIRQPB-UHFFFAOYSA-N
XLogP4.83
TPSA92.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-[2-(2-amino-4-fluorophenyl)acetyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
CID 158628491
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
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
7-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 69170614
tert-butyl 4-(N-acetyl-4-fluoroanilino)piperidine-1-carboxylate;ethane
CID 143303337
tert-butyl (3S)-3-[[3-[(Z)-C-aminocarbonohydrazonoyl]-7-fluoroisoquinolin-1-yl]amino]pyrrolidine-1-carboxylate
CID 90387422
tert-butyl 3-[4-(7-fluoroquinolin-4-yl)piperazine-1-carbonyl]azetidine-1-carboxylate
CID 166110568
tert-butyl 4-(4-bromo-2-cyclopropylphenyl)piperazine-1-carboxylate
CID 164662475
5-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-2-carboxylic acid
CID 175563782
tert-butyl 4-[6-(cyclopropylcarbamoyl)-2-methyl-3-pyridinyl]piperazine-1-carboxylate
CID 168957204
methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (CID 90355648) is tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)N(N)c4ccc(F)cc4)ncc3c2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is DCQDOCUDSIRQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-14-12-32(13-15-33)24-11-6-19-16-23(31-17-22(19)25(24)18-4-5-18)26(35)34(30)21-9-7-20(29)8-10-21/h6-11,16-18H,4-5,12-15,30H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[amino-(4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90355648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).