methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate

C16H18ClN3O2 — CID 133273500

IUPACmethyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)20-8-6-12(7-9-20)18-14-10-11-4-2-3-5-13(11)15(17)19-14/h2-5,10,12H,6-9H2,1H3,(H,18,19)
InChIKeyASOGVMVIVHSCDA-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.53
Rot. Bonds2

About methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate

methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate (PubChem CID 133273500) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate
PubChem CID133273500
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namemethyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(Nc2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C16H18ClN3O2/c1-22-16(21)20-8-6-12(7-9-20)18-14-10-11-4-2-3-5-13(11)15(17)19-14/h2-5,10,12H,6-9H2,1H3,(H,18,19)
InChIKeyASOGVMVIVHSCDA-UHFFFAOYSA-N
XLogP3.53
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.53
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

[4-[(1-chloroisoquinolin-3-yl)amino]piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 133307989
methyl 4-(naphthalene-1-carbonylamino)piperidine-1-carboxylate
CID 108561371
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112875223
tert-butyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 121204750
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497
methyl 4-[(2-chlorobenzoyl)amino]piperidine-1-carboxylate
CID 47392418
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
methyl 4-[(3-hydroxynaphthalene-2-carbonyl)amino]piperidine-1-carboxylate
CID 86841438
methyl 4-[[6-(3,5-dimethylpyrazol-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate
CID 133284189
1-[4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidin-1-yl]-2-methylpropan-1-one
CID 133282593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate (CID 133273500) is methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate is COC(=O)N1CCC(Nc2cc3ccccc3c(Cl)n2)CC1.
What is the InChIKey of methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate?
The InChIKey is ASOGVMVIVHSCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-22-16(21)20-8-6-12(7-9-20)18-14-10-11-4-2-3-5-13(11)15(17)19-14/h2-5,10,12H,6-9H2,1H3,(H,18,19).
What are the key properties of methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate?
methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-chloroisoquinolin-3-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 133273500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).