ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate

C26H28N2O3 — CID 43954474

IUPACethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c1-4-31-26(30)24-18(2)23(19(3)28(24)16-20-10-6-5-7-11-20)25(29)27-15-14-21-12-8-9-13-22(21)17-27/h5-13H,4,14-17H2,1-3H3
InChIKeyAHTMJJOUVMABDU-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.53
Rot. Bonds5

About ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate

ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate (PubChem CID 43954474) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
PubChem CID43954474
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Nameethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate
SMILESCCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1Cc1ccccc1
InChIInChI=1S/C26H28N2O3/c1-4-31-26(30)24-18(2)23(19(3)28(24)16-20-10-6-5-7-11-20)25(29)27-15-14-21-12-8-9-13-22(21)17-27/h5-13H,4,14-17H2,1-3H3
InChIKeyAHTMJJOUVMABDU-UHFFFAOYSA-N
XLogP4.53
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperazine-1-carboxylate
CID 43954465
ethyl 1-benzyl-3,5-dimethyl-4-(4-phenylpiperazine-1-carbonyl)pyrrole-2-carboxylate
CID 43954463
methyl 1-(1-benzyl-5-ethoxycarbonyl-2,4-dimethylpyrrole-3-carbonyl)piperidine-4-carboxylate
CID 43954454
ethyl 1-benzyl-3,5-dimethyl-4-(3-methylpiperidine-1-carbonyl)pyrrole-2-carboxylate
CID 43954449
ethyl 1-benzyl-3,5-dimethyl-4-[methyl(phenyl)carbamoyl]pyrrole-2-carboxylate
CID 43954519
ethyl 1-benzyl-3,5-dimethyl-4-(3-phenylpropylcarbamoyl)pyrrole-2-carboxylate
CID 43954514
5-ethoxycarbonyl-1-[(3-fluorophenyl)methyl]-2,4-dimethylpyrrole-3-carboxylic acid
CID 82017904
diethyl 1-benzyl-5-methyl-3-phenylpyrrole-2,4-dicarboxylate
CID 67238833
ethyl 1-benzyl-3,5-dimethyl-4-(prop-2-enylcarbamoyl)pyrrole-2-carboxylate
CID 20879138
ethyl 1-benzyl-4-[(4-chlorophenyl)methylcarbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954507
ethyl N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]carbamate
CID 27659678
ethyl 1-benzyl-4-[(2-ethoxyphenyl)carbamoyl]-3,5-dimethylpyrrole-2-carboxylate
CID 43954555

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate (CID 43954474) is ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate is CCOC(=O)c1c(C)c(C(=O)N2CCc3ccccc3C2)c(C)n1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate?
The InChIKey is AHTMJJOUVMABDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O3/c1-4-31-26(30)24-18(2)23(19(3)28(24)16-20-10-6-5-7-11-20)25(29)27-15-14-21-12-8-9-13-22(21)17-27/h5-13H,4,14-17H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate?
ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,5-dimethylpyrrole-2-carboxylate is sourced from PubChem (CID 43954474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).