tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate

C28H36N4O2 — CID 67273393

IUPACtert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2nccc3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-20-16-21(2)25(30-17-20)18-32(19-26-24-9-7-6-8-22(24)10-13-29-26)23-11-14-31(15-12-23)27(33)34-28(3,4)5/h6-10,13,16-17,23H,11-12,14-15,18-19H2,1-5H3
InChIKeyCKBCLJZFVOTNJT-UHFFFAOYSA-N
MW460.62 g/mol
LogP5.65
Rot. Bonds5

About tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate (PubChem CID 67273393) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate
PubChem CID67273393
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Nametert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate
SMILESCc1cnc(CN(Cc2nccc3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1
InChIInChI=1S/C28H36N4O2/c1-20-16-21(2)25(30-17-20)18-32(19-26-24-9-7-6-8-22(24)10-13-29-26)23-11-14-31(15-12-23)27(33)34-28(3,4)5/h6-10,13,16-17,23H,11-12,14-15,18-19H2,1-5H3
InChIKeyCKBCLJZFVOTNJT-UHFFFAOYSA-N
XLogP5.65
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate (CID 67273393) is tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate is Cc1cnc(CN(Cc2nccc3ccccc23)C2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1.
What is the InChIKey of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate?
The InChIKey is CKBCLJZFVOTNJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-20-16-21(2)25(30-17-20)18-32(19-26-24-9-7-6-8-22(24)10-13-29-26)23-11-14-31(15-12-23)27(33)34-28(3,4)5/h6-10,13,16-17,23H,11-12,14-15,18-19H2,1-5H3.
What are the key properties of tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate has a molecular weight of 460.62 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3,5-dimethyl-2-pyridinyl)methyl-(isoquinolin-1-ylmethyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67273393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).