tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate

C20H26ClN3O2 — CID 133395576

IUPACtert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C20H26ClN3O2/c1-13-11-15(22-19(25)26-20(2,3)4)9-10-24(13)17-12-14-7-5-6-8-16(14)18(21)23-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,22,25)
InChIKeyKBEJHTWYBSBJJI-UHFFFAOYSA-N
MW375.90 g/mol
LogP4.77
Rot. Bonds2

About tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate (PubChem CID 133395576) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 g/mol. Its IUPAC name is tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
PubChem CID133395576
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Nametert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CCN1c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C20H26ClN3O2/c1-13-11-15(22-19(25)26-20(2,3)4)9-10-24(13)17-12-14-7-5-6-8-16(14)18(21)23-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,22,25)
InChIKeyKBEJHTWYBSBJJI-UHFFFAOYSA-N
XLogP4.77
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(2-tert-butylpyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395545
tert-butyl N-[2-methyl-1-(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 133395581
tert-butyl N-[2-methyl-1-(4-phenyl-1,3-thiazol-2-yl)piperidin-4-yl]carbamate
CID 133395620
tert-butyl N-[1-(4-cyano-6-nitroquinolin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395636
tert-butyl N-[1-([1]benzofuro[3,2-d]pyrimidin-4-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395574
tert-butyl N-[2-methyl-1-(2-nitrophenyl)piperidin-4-yl]carbamate
CID 133395563
tert-butyl N-[1-(5-bromopyrimidin-2-yl)-2-methylpiperidin-4-yl]carbamate
CID 133395587
tert-butyl N-[2-methyl-1-[5-(4-methylpiperidine-1-carbonyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395610
tert-butyl N-[2-methyl-1-[5-[(4-methylphenyl)carbamoyl]-2-pyridinyl]piperidin-4-yl]carbamate
CID 133395591
tert-butyl N-[1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]-2-methylpiperidin-4-yl]carbamate
CID 137258135
tert-butyl N-[1-(2-ethylquinolin-4-yl)piperidin-4-yl]carbamate
CID 133400609
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate (CID 133395576) is tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CCN1c1cc2ccccc2c(Cl)n1.
What is the InChIKey of tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate?
The InChIKey is KBEJHTWYBSBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-13-11-15(22-19(25)26-20(2,3)4)9-10-24(13)17-12-14-7-5-6-8-16(14)18(21)23-17/h5-8,12-13,15H,9-11H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate has a molecular weight of 375.90 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(1-chloroisoquinolin-3-yl)-2-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 133395576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).