tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate

C26H32FN3O2 — CID 163637106

IUPACtert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate
SMILESCC1C=CC=C(F)C1c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2c1
InChIInChI=1S/C26H32FN3O2/c1-17-6-5-7-22(27)24(17)18-14-19-16-28-11-8-21(19)23(15-18)29-20-9-12-30(13-10-20)25(31)32-26(2,3)4/h5-8,11,14-17,20,24,29H,9-10,12-13H2,1-4H3
InChIKeyIBCKCGCSCISPAJ-UHFFFAOYSA-N
MW437.56 g/mol
LogP6.19
Rot. Bonds3

About tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate (PubChem CID 163637106) has the molecular formula C26H32FN3O2 and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate
PubChem CID163637106
Molecular FormulaC26H32FN3O2
Molecular Weight437.56 g/mol
Exact Mass437.25
IUPAC Nametert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate
SMILESCC1C=CC=C(F)C1c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2c1
InChIInChI=1S/C26H32FN3O2/c1-17-6-5-7-22(27)24(17)18-14-19-16-28-11-8-21(19)23(15-18)29-20-9-12-30(13-10-20)25(31)32-26(2,3)4/h5-8,11,14-17,20,24,29H,9-10,12-13H2,1-4H3
InChIKeyIBCKCGCSCISPAJ-UHFFFAOYSA-N
XLogP6.19
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 4-(4-amino-2-fluoroanilino)piperidine-1-carboxylate
CID 68671753
tert-butyl 4-(2-amino-3,5-difluoroanilino)piperidine-1-carboxylate
CID 89230805
4-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]-1,6-naphthyridin-2-yl]benzoic acid
CID 142467377
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 4-(2-chloro-4-methylanilino)piperidine-1-carboxylate
CID 103618172
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl 4-[(2-ethyl-3-pyridinyl)amino]piperidine-1-carboxylate
CID 138472256
tert-butyl 4-[2-bromo-5-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 114042668
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate (CID 163637106) is tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate is CC1C=CC=C(F)C1c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)c2ccncc2c1.
What is the InChIKey of tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate?
The InChIKey is IBCKCGCSCISPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O2/c1-17-6-5-7-22(27)24(17)18-14-19-16-28-11-8-21(19)23(15-18)29-20-9-12-30(13-10-20)25(31)32-26(2,3)4/h5-8,11,14-17,20,24,29H,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 6.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-(2-fluoro-6-methylcyclohexa-2,4-dien-1-yl)isoquinolin-5-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 163637106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).