methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C20H20Cl2N2O3 — CID 112807051

IUPACmethyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c1-27-20(26)18-10-13-4-2-3-5-14(13)12-24(18)9-8-19(25)23-17-11-15(21)6-7-16(17)22/h2-7,11,18H,8-10,12H2,1H3,(H,23,25)
InChIKeyVETSXZCNQMWGSX-UHFFFAOYSA-N
MW407.30 g/mol
LogP3.92
Rot. Bonds5

About methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 112807051) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID112807051
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC Namemethyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1Cc2ccccc2CN1CCC(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c1-27-20(26)18-10-13-4-2-3-5-14(13)12-24(18)9-8-19(25)23-17-11-15(21)6-7-16(17)22/h2-7,11,18H,8-10,12H2,1H3,(H,23,25)
InChIKeyVETSXZCNQMWGSX-UHFFFAOYSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[2-(2,4-dichloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 84830532
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936092
methyl (3R)-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758600
methyl (3S)-2-[2-(4-chloroanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758686
methyl (3S)-2-[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758883
(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936094
methyl (3R)-2-[2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 11933035
N-(2,5-dichlorophenyl)-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanamide
CID 102788769
methyl (3R)-2-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758632
methyl 2-[2-[(3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]prop-2-enyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 70057574
methyl (3S)-2-[2-(benzhydrylamino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 8758614
3-[(3R)-3-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]propane-1-sulfonic acid
CID 9494237

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 112807051) is methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)C1Cc2ccccc2CN1CCC(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is VETSXZCNQMWGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c1-27-20(26)18-10-13-4-2-3-5-14(13)12-24(18)9-8-19(25)23-17-11-15(21)6-7-16(17)22/h2-7,11,18H,8-10,12H2,1H3,(H,23,25).
What are the key properties of methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 407.30 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5-dichloroanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 112807051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).