methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

C23H26N2O6 — CID 97265764

IUPACmethyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-25-21(14-9-10-17(29-2)18(13-14)30-3)20(22(27)24-12-11-19(26)31-4)15-7-5-6-8-16(15)23(25)28/h5-10,13,20-21H,11-12H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyBWSAHWCPQLNWHO-LEWJYISDSA-N
MW426.47 g/mol
LogP2.29
Rot. Bonds7

About methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate

methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (PubChem CID 97265764) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
PubChem CID97265764
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namemethyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H26N2O6/c1-25-21(14-9-10-17(29-2)18(13-14)30-3)20(22(27)24-12-11-19(26)31-4)15-7-5-6-8-16(15)23(25)28/h5-10,13,20-21H,11-12H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyBWSAHWCPQLNWHO-LEWJYISDSA-N
XLogP2.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[[(3S,4R)-2-methyl-1-oxo-3-phenyl-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 97266479
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(pyridin-3-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 93382505
(3R,4R)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-(1,3-thiazol-2-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 51971843
(3R,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-N-pyridin-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 51971210
(3R,4R)-3-(3,4-dimethoxyphenyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 51974254
(3S,4S)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 98183982
3-(4-methoxyphenyl)-2-methyl-1-oxo-N-(2-pyrrol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 56763667
(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[2-(dipropylamino)ethyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653880
(3S,4R)-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-N-(2-morpholin-4-ylethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653860
(3R,4S)-N-[3-(azepan-1-yl)propyl]-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92653871
(3S,4S)-3-(3,4-dimethoxyphenyl)-N-[3-(4-ethylpiperazin-1-yl)propyl]-6,7-dimethoxy-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 92854034
N-[3-(diethylamino)propyl]-3-(4-methoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 3239678

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate (CID 97265764) is methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
The InChIKey is BWSAHWCPQLNWHO-LEWJYISDSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-25-21(14-9-10-17(29-2)18(13-14)30-3)20(22(27)24-12-11-19(26)31-4)15-7-5-6-8-16(15)23(25)28/h5-10,13,20-21H,11-12H2,1-4H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate?
methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate has a molecular weight of 426.47 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(3S,4S)-3-(3,4-dimethoxyphenyl)-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate is sourced from PubChem (CID 97265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).