ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

C26H28Cl2N2O4 — CID 59478596

IUPACethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N2O4/c1-2-34-22(31)13-14-29-25(32)23-18-9-5-6-10-19(18)26(33)30(17-7-3-4-8-17)24(23)20-12-11-16(27)15-21(20)28/h5-6,9-12,15,17,23-24H,2-4,7-8,13-14H2,1H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyVPBKYFDKESODGV-RPWUZVMVSA-N
MW503.43 g/mol
LogP5.29
Rot. Bonds7

About ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (PubChem CID 59478596) has the molecular formula C26H28Cl2N2O4 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
PubChem CID59478596
Molecular FormulaC26H28Cl2N2O4
Molecular Weight503.43 g/mol
Exact Mass502.14
IUPAC Nameethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H28Cl2N2O4/c1-2-34-22(31)13-14-29-25(32)23-18-9-5-6-10-19(18)26(33)30(17-7-3-4-8-17)24(23)20-12-11-16(27)15-21(20)28/h5-6,9-12,15,17,23-24H,2-4,7-8,13-14H2,1H3,(H,29,32)/t23-,24+/m1/s1
InChIKeyVPBKYFDKESODGV-RPWUZVMVSA-N
XLogP5.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.43
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

(3R,4S)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 7062147
ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
CID 59478341
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
(3R,4R)-3-(2,4-dichlorophenyl)-2-(4-hydroxycyclohexyl)-1-oxo-N-(3-phenylpropyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478759
(3R,4R)-3-(4-chlorophenyl)-2-cyclopentyl-N-[3-(methylamino)-3-oxopropyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 70850000
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
(3R,4R)-3-(2,4-dichlorophenyl)-N-[2-(4-fluorophenyl)ethyl]-2-(4-hydroxycyclohexyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 59478911
(3R,4R)-3-(2,4-dichlorophenyl)-N-ethoxy-2-[(2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 118588101
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478428
tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
CID 59478371
ethyl 5-[[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]methyl]thiophene-2-carboxylate
CID 137390246

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (CID 59478596) is ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The InChIKey is VPBKYFDKESODGV-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H28Cl2N2O4/c1-2-34-22(31)13-14-29-25(32)23-18-9-5-6-10-19(18)26(33)30(17-7-3-4-8-17)24(23)20-12-11-16(27)15-21(20)28/h5-6,9-12,15,17,23-24H,2-4,7-8,13-14H2,1H3,(H,29,32)/t23-,24+/m1/s1.
What are the key properties of ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate has a molecular weight of 503.43 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is sourced from PubChem (CID 59478596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).