methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H28N2O5 — CID 8513886

IUPACmethyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCc3cc(OC)c(OC)cc3C2)c1C
InChIInChI=1S/C22H28N2O5/c1-12-19(22(26)29-6)13(2)23-20(12)21(25)14(3)24-8-7-15-9-17(27-4)18(28-5)10-16(15)11-24/h9-10,14,23H,7-8,11H2,1-6H3/t14-/m0/s1
InChIKeyKJWWHQPILRYJGW-AWEZNQCLSA-N
MW400.48 g/mol
LogP3.06
Rot. Bonds6

About methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8513886) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8513886
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Namemethyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCc3cc(OC)c(OC)cc3C2)c1C
InChIInChI=1S/C22H28N2O5/c1-12-19(22(26)29-6)13(2)23-20(12)21(25)14(3)24-8-7-15-9-17(27-4)18(28-5)10-16(15)11-24/h9-10,14,23H,7-8,11H2,1-6H3/t14-/m0/s1
InChIKeyKJWWHQPILRYJGW-AWEZNQCLSA-N
XLogP3.06
TPSA80.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8893693
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-ethylphenyl)propanamide
CID 8513659
(2R)-N-(4-acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 8513641
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methylmorpholin-4-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 26011276
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
(2R)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 40741134
methyl 5-[(2S)-2-(3,5-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8528651
methyl 5-[2-(3,4-dimethoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16525008
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56525598

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8513886) is methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCc3cc(OC)c(OC)cc3C2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is KJWWHQPILRYJGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-12-19(22(26)29-6)13(2)23-20(12)21(25)14(3)24-8-7-15-9-17(27-4)18(28-5)10-16(15)11-24/h9-10,14,23H,7-8,11H2,1-6H3/t14-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8513886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).