benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate

C29H37N3O6 — CID 67639722

IUPACbenzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)CCN1CCc2ccccc2C1(NC(=O)COC1CCNCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37N3O6/c1-2-36-27(34)15-19-32-18-14-23-10-6-7-11-25(23)29(32,28(35)38-20-22-8-4-3-5-9-22)31-26(33)21-37-24-12-16-30-17-13-24/h3-11,24,30H,2,12-21H2,1H3,(H,31,33)
InChIKeyWPVBXMUTBKLVOD-UHFFFAOYSA-N
MW523.63 g/mol
LogP2.28
Rot. Bonds11

About benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate

benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate (PubChem CID 67639722) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate
PubChem CID67639722
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namebenzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate
SMILESCCOC(=O)CCN1CCc2ccccc2C1(NC(=O)COC1CCNCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H37N3O6/c1-2-36-27(34)15-19-32-18-14-23-10-6-7-11-25(23)29(32,28(35)38-20-22-8-4-3-5-9-22)31-26(33)21-37-24-12-16-30-17-13-24/h3-11,24,30H,2,12-21H2,1H3,(H,31,33)
InChIKeyWPVBXMUTBKLVOD-UHFFFAOYSA-N
XLogP2.28
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate with MolForge

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Related Compounds

3-[3-methyl-1-phenylmethoxycarbonyl-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinolin-2-yl]propanoic acid
CID 67639005
benzyl 4-[2-[[2-(3-ethoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]-2-oxoethoxy]piperidine-1-carboxylate
CID 19067164
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
N-(2-phenylethyl)-2-piperidin-4-yloxyacetamide
CID 63877044
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-yloxyethanone
CID 63876701
3-[1-methyl-7-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067140
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-(piperidin-4-ylamino)piperidine-1-carboxylate
CID 170993979
benzyl 2-(piperidin-4-ylamino)acetate
CID 19853378
3-[7-[[2-(1-phenylmethoxycarbonylpiperidin-4-yl)oxyacetyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 19067148
benzyl 1,4-dimethylpiperidine-4-carboxylate
CID 21050575
1-(2-methyl-2,3-dihydroindol-1-yl)-2-piperidin-4-yloxyethanone
CID 63876527

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate?
The IUPAC name of benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate (CID 67639722) is benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate.
What is the SMILES notation for benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate?
The canonical SMILES for benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate is CCOC(=O)CCN1CCc2ccccc2C1(NC(=O)COC1CCNCC1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate?
The InChIKey is WPVBXMUTBKLVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-2-36-27(34)15-19-32-18-14-23-10-6-7-11-25(23)29(32,28(35)38-20-22-8-4-3-5-9-22)31-26(33)21-37-24-12-16-30-17-13-24/h3-11,24,30H,2,12-21H2,1H3,(H,31,33).
What are the key properties of benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate?
benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 2.28, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-ethoxy-3-oxopropyl)-1-[(2-piperidin-4-yloxyacetyl)amino]-3,4-dihydroisoquinoline-1-carboxylate is sourced from PubChem (CID 67639722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).