benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate

C29H37N3O6 — CID 19067164

IUPACbenzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C29H37N3O6/c1-2-36-28(34)13-15-31-14-10-23-8-9-25(18-24(23)19-31)30-27(33)21-37-26-11-16-32(17-12-26)29(35)38-20-22-6-4-3-5-7-22/h3-9,18,26H,2,10-17,19-21H2,1H3,(H,30,33)
InChIKeyQUGGXBSIHJBRGD-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.75
Rot. Bonds10

About benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate

benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate (PubChem CID 19067164) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
PubChem CID19067164
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namebenzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
SMILESCCOC(=O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1
InChIInChI=1S/C29H37N3O6/c1-2-36-28(34)13-15-31-14-10-23-8-9-25(18-24(23)19-31)30-27(33)21-37-26-11-16-32(17-12-26)29(35)38-20-22-6-4-3-5-7-22/h3-9,18,26H,2,10-17,19-21H2,1H3,(H,30,33)
InChIKeyQUGGXBSIHJBRGD-UHFFFAOYSA-N
XLogP3.75
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067148
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate
CID 67639722
acetyloxymethyl 4-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]-(2-hydroxyacetyl)amino]piperidine-1-carboxylate;hydrochloride
CID 67638984
3-[3,3-dimethyl-1-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-1,4-dihydroisoquinolin-2-yl]propanoic acid
CID 22441989
benzyl 4-[2-[[3-[[2-(benzenesulfonamido)-3-ethoxy-3-oxopropyl]amino]-3-oxopropyl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 54569348
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4-[3-(2-methylpropoxy)-3-oxopropyl]piperazine-1-carboxylate
CID 131999377
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
benzyl 3-(3-ethoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 155295084
5-[(2-cyclopentyloxyacetyl)amino]-1-benzofuran-2-carboxylic acid
CID 120690697

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate (CID 19067164) is benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate is CCOC(=O)CCN1CCc2ccc(NC(=O)COC3CCN(C(=O)OCc4ccccc4)CC3)cc2C1.
What is the InChIKey of benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
The InChIKey is QUGGXBSIHJBRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-2-36-28(34)13-15-31-14-10-23-8-9-25(18-24(23)19-31)30-27(33)21-37-26-11-16-32(17-12-26)29(35)38-20-22-6-4-3-5-7-22/h3-9,18,26H,2,10-17,19-21H2,1H3,(H,30,33).
What are the key properties of benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate?
benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 3.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate is sourced from PubChem (CID 19067164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).