tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate

C24H35N3O2 — CID 68575022

IUPACtert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1nccc2ccccc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O2/c1-18(2)16-27(17-22-21-9-7-6-8-19(21)10-13-25-22)20-11-14-26(15-12-20)23(28)29-24(3,4)5/h6-10,13,18,20H,11-12,14-17H2,1-5H3
InChIKeyIQQRXTNHNUUDOA-UHFFFAOYSA-N
MW397.56 g/mol
LogP5.09
Rot. Bonds5

About tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 68575022) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
PubChem CID68575022
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Nametert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
SMILESCC(C)CN(Cc1nccc2ccccc12)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O2/c1-18(2)16-27(17-22-21-9-7-6-8-19(21)10-13-25-22)20-11-14-26(15-12-20)23(28)29-24(3,4)5/h6-10,13,18,20H,11-12,14-17H2,1-5H3
InChIKeyIQQRXTNHNUUDOA-UHFFFAOYSA-N
XLogP5.09
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[1,3-benzothiazol-2-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate
CID 68574795
tert-butyl (3S)-3-[2-methylpropyl-[(2-pyrazol-1-ylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 91298463
tert-butyl 4-quinolin-4-ylsulfanylpiperidine-1-carboxylate
CID 141375199
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl 3-isoquinolin-1-yloxypiperidine-1-carboxylate
CID 118114502
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 3-[methyl(pyridin-2-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647426
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-[[3-[1-(4-chlorophenyl)propan-2-yl]-2-pyridinyl]methyl-[(3,5-dimethyl-2-pyridinyl)methyl]amino]piperidine-1-carboxylate
CID 68886039
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate (CID 68575022) is tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate is CC(C)CN(Cc1nccc2ccccc12)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
The InChIKey is IQQRXTNHNUUDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-18(2)16-27(17-22-21-9-7-6-8-19(21)10-13-25-22)20-11-14-26(15-12-20)23(28)29-24(3,4)5/h6-10,13,18,20H,11-12,14-17H2,1-5H3.
What are the key properties of tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 397.56 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[isoquinolin-1-ylmethyl(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 68575022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).