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

C20H24N2O3 — CID 8893693

IUPACmethyl 5-[(2S)-2-(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)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-17(20(24)25-4)13(2)21-18(12)19(23)14(3)22-10-9-15-7-5-6-8-16(15)11-22/h5-8,14,21H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyJVBCQRHHBLWAFU-AWEZNQCLSA-N
MW340.42 g/mol
LogP3.05
Rot. Bonds4

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

methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8893693) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8893693
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Namemethyl 5-[(2S)-2-(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)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C20H24N2O3/c1-12-17(20(24)25-4)13(2)21-18(12)19(23)14(3)22-10-9-15-7-5-6-8-16(15)11-22/h5-8,14,21H,9-11H2,1-4H3/t14-/m0/s1
InChIKeyJVBCQRHHBLWAFU-AWEZNQCLSA-N
XLogP3.05
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2S)-2-(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-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8513886
methyl 2,4-dimethyl-5-[(2S)-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)propanoyl]-1H-pyrrole-3-carboxylate
CID 8513144
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
methyl 2,4-dimethyl-5-(2-morpholin-4-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 17399381
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7042363
methyl 5-[2-[4-(3-methoxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51168406
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
methyl 2,4-dimethyl-5-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 55470930
methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methylmorpholin-4-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 26011276
2-O-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508704

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8893693) is methyl 5-[(2S)-2-(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-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-(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)N2CCc3ccccc3C2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is JVBCQRHHBLWAFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-12-17(20(24)25-4)13(2)21-18(12)19(23)14(3)22-10-9-15-7-5-6-8-16(15)11-22/h5-8,14,21H,9-11H2,1-4H3/t14-/m0/s1.
What are the key properties of methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8893693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).