[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate

C18H26N2O3 — CID 142428339

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C18H26N2O3/c21-17(14-23-18(22)20-9-4-1-5-10-20)13-19-11-8-15-6-2-3-7-16(15)12-19/h2-3,6-7,17,21H,1,4-5,8-14H2
InChIKeyPPYNZNLYEJUPKY-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.03
Rot. Bonds4

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate

[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate (PubChem CID 142428339) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate
PubChem CID142428339
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate
SMILESO=C(OCC(O)CN1CCc2ccccc2C1)N1CCCCC1
InChIInChI=1S/C18H26N2O3/c21-17(14-23-18(22)20-9-4-1-5-10-20)13-19-11-8-15-6-2-3-7-16(15)12-19/h2-3,6-7,17,21H,1,4-5,8-14H2
InChIKeyPPYNZNLYEJUPKY-UHFFFAOYSA-N
XLogP2.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
(6S)-6-[[benzyl-[(2-methylphenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24752753
1-(cyclopentyloxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 44117049
4-acetyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684722
4-benzyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazin-2-one
CID 76684725
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]morpholin-3-one
CID 76684827
1-(1-benzylpyrrolidin-3-yl)oxy-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 90335086
tert-butyl 3-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)pyrrolidine-1-carboxylate
CID 90335140
1-(cyclohexylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335143
1-(cyclopropylmethoxy)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-2-ol
CID 90335147
tert-Butyl 4-(3-(3,4-dihydroisoquinolin-2(1H)-yl)-2-hydroxypropoxy)piperidine-1-carboxylate, AldrichCPR
CID 90335178

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate (CID 142428339) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate is O=C(OCC(O)CN1CCc2ccccc2C1)N1CCCCC1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate?
The InChIKey is PPYNZNLYEJUPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c21-17(14-23-18(22)20-9-4-1-5-10-20)13-19-11-8-15-6-2-3-7-16(15)12-19/h2-3,6-7,17,21H,1,4-5,8-14H2.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl] piperidine-1-carboxylate is sourced from PubChem (CID 142428339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).