methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C18H23N3O4 — CID 168564788

IUPACmethyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)N(C)CCC3)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O4/c1-20-7-3-4-12-5-6-13(10-15(12)20)19-16-14(18(24)25-2)11-21(8-9-22)17(16)23/h5-6,10,19,22H,3-4,7-9,11H2,1-2H3
InChIKeyGJXUOYNHSSEDGR-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.74
Rot. Bonds5

About methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168564788) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168564788
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)N(C)CCC3)C(=O)N(CCO)C1
InChIInChI=1S/C18H23N3O4/c1-20-7-3-4-12-5-6-13(10-15(12)20)19-16-14(18(24)25-2)11-21(8-9-22)17(16)23/h5-6,10,19,22H,3-4,7-9,11H2,1-2H3
InChIKeyGJXUOYNHSSEDGR-UHFFFAOYSA-N
XLogP0.74
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168564788) is methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)N(C)CCC3)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GJXUOYNHSSEDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-20-7-3-4-12-5-6-13(10-15(12)20)19-16-14(18(24)25-2)11-21(8-9-22)17(16)23/h5-6,10,19,22H,3-4,7-9,11H2,1-2H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168564788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).