acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride

C25H36ClN3O8 — CID 67638984

IUPACacetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)CCN1CCc2ccc(N(C(=O)CO)C3CCN(C(=O)OCOC(C)=O)CC3)cc2C1.Cl
InChIInChI=1S/C25H35N3O8.ClH/c1-3-34-24(32)9-11-26-10-6-19-4-5-22(14-20(19)15-26)28(23(31)16-29)21-7-12-27(13-8-21)25(33)36-17-35-18(2)30;/h4-5,14,21,29H,3,6-13,15-17H2,1-2H3;1H
InChIKeyPURFCPHDFKSSNW-UHFFFAOYSA-N
MW542.03 g/mol
LogP1.87
Rot. Bonds9

About acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride

acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride (PubChem CID 67638984) has the molecular formula C25H36ClN3O8 and a molecular weight of 542.03 g/mol. Its IUPAC name is acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameacetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride
PubChem CID67638984
Molecular FormulaC25H36ClN3O8
Molecular Weight542.03 g/mol
Exact Mass541.22
IUPAC Nameacetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride
SMILESCCOC(=O)CCN1CCc2ccc(N(C(=O)CO)C3CCN(C(=O)OCOC(C)=O)CC3)cc2C1.Cl
InChIInChI=1S/C25H35N3O8.ClH/c1-3-34-24(32)9-11-26-10-6-19-4-5-22(14-20(19)15-26)28(23(31)16-29)21-7-12-27(13-8-21)25(33)36-17-35-18(2)30;/h4-5,14,21,29H,3,6-13,15-17H2,1-2H3;1H
InChIKeyPURFCPHDFKSSNW-UHFFFAOYSA-N
XLogP1.87
TPSA125.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 19067164
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]piperazine-1-carboxylate
CID 3049465
ethyl 4-[(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]piperidine-1-carboxylate
CID 15181465
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
ethyl 7-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 168897909
propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 54197305
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
ethyl 4-[ethyl(methyl)amino]piperidine-1-carboxylate
CID 143591988
methyl 3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 10955041
ethyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 58494878
2-(cyclopropylmethyl)-N-ethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 156705986

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride?
The IUPAC name of acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride (CID 67638984) is acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride.
What is the SMILES notation for acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride?
The canonical SMILES for acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride is CCOC(=O)CCN1CCc2ccc(N(C(=O)CO)C3CCN(C(=O)OCOC(C)=O)CC3)cc2C1.Cl.
What is the InChIKey of acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride?
The InChIKey is PURFCPHDFKSSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O8.ClH/c1-3-34-24(32)9-11-26-10-6-19-4-5-22(14-20(19)15-26)28(23(31)16-29)21-7-12-27(13-8-21)25(33)36-17-35-18(2)30;/h4-5,14,21,29H,3,6-13,15-17H2,1-2H3;1H.
What are the key properties of acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride?
acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride has a molecular weight of 542.03 g/mol, XLogP of 1.87, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 67638984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).