ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate

C18H25ClN2O2 — CID 15181465

IUPACethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCc3cc(Cl)ccc3C2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-2-23-18(22)21-9-5-14(6-10-21)12-20-8-7-15-11-17(19)4-3-16(15)13-20/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyYPNKNOAKQREYKW-UHFFFAOYSA-N
MW336.86 g/mol
LogP3.57
Rot. Bonds3

About ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate

ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 15181465) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
PubChem CID15181465
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Nameethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CN2CCc3cc(Cl)ccc3C2)CC1
InChIInChI=1S/C18H25ClN2O2/c1-2-23-18(22)21-9-5-14(6-10-21)12-20-8-7-15-11-17(19)4-3-16(15)13-20/h3-4,11,14H,2,5-10,12-13H2,1H3
InChIKeyYPNKNOAKQREYKW-UHFFFAOYSA-N
XLogP3.57
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

6-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline
CID 58157144
2-[[1-(2,5-dichlorophenyl)sulfonylpiperidin-4-yl]methyl]-6-methoxy-3,4-dihydro-1H-isoquinoline
CID 59799721
ethyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carbonyl]amino]benzoate
CID 20907559
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
N-(5-chloro-2-methylphenyl)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)piperidine-1-carboxamide
CID 20907614
tert-butyl 4-[(6-chloro-3-oxo-1H-isoindol-2-yl)methyl]piperidine-1-carboxylate
CID 21078312
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
ethyl 4-(4-chloroanilino)piperidine-1-carboxylate
CID 2846949
ethyl 4-[4-(5-chloro-2-oxo-3H-indol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
CID 56642746

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate (CID 15181465) is ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(CN2CCc3cc(Cl)ccc3C2)CC1.
What is the InChIKey of ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is YPNKNOAKQREYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-2-23-18(22)21-9-5-14(6-10-21)12-20-8-7-15-11-17(19)4-3-16(15)13-20/h3-4,11,14H,2,5-10,12-13H2,1H3.
What are the key properties of ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate?
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 336.86 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 15181465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).