methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

C23H31N3O3 — CID 46414423

IUPACmethyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCC(CC)N2CCc3ccccc3C2)c(C)c1C(=O)OC
InChIInChI=1S/C23H31N3O3/c1-5-18(26-12-11-16-9-7-8-10-17(16)14-26)13-24-22(27)21-15(3)20(23(28)29-4)19(6-2)25-21/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,27)
InChIKeyVDJIOIQTTXNNCN-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.24
Rot. Bonds7

About methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 46414423) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID46414423
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Namemethyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate
SMILESCCc1[nH]c(C(=O)NCC(CC)N2CCc3ccccc3C2)c(C)c1C(=O)OC
InChIInChI=1S/C23H31N3O3/c1-5-18(26-12-11-16-9-7-8-10-17(16)14-26)13-24-22(27)21-15(3)20(23(28)29-4)19(6-2)25-21/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,27)
InChIKeyVDJIOIQTTXNNCN-UHFFFAOYSA-N
XLogP3.24
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate (CID 46414423) is methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is CCc1[nH]c(C(=O)NCC(CC)N2CCc3ccccc3C2)c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is VDJIOIQTTXNNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-18(26-12-11-16-9-7-8-10-17(16)14-26)13-24-22(27)21-15(3)20(23(28)29-4)19(6-2)25-21/h7-10,18,25H,5-6,11-14H2,1-4H3,(H,24,27).
What are the key properties of methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-2-ethyl-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46414423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).