methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

C23H24N2O4 — CID 11502051

IUPACmethyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(O)c(OC)cc1-2
InChIInChI=1S/C23H24N2O4/c1-24(2)16-7-5-14(6-8-16)17-12-19(23(27)29-4)25-10-9-15-11-20(26)21(28-3)13-18(15)22(17)25/h5-8,11-13,26H,9-10H2,1-4H3
InChIKeySAKDMDUBEOEPQK-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.94
Rot. Bonds4

About methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate

methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11502051) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11502051
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Namemethyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(O)c(OC)cc1-2
InChIInChI=1S/C23H24N2O4/c1-24(2)16-7-5-14(6-8-16)17-12-19(23(27)29-4)25-10-9-15-11-20(26)21(28-3)13-18(15)22(17)25/h5-8,11-13,26H,9-10H2,1-4H3
InChIKeySAKDMDUBEOEPQK-UHFFFAOYSA-N
XLogP3.94
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11502051) is methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(O)c(OC)cc1-2.
What is the InChIKey of methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is SAKDMDUBEOEPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-24(2)16-7-5-14(6-8-16)17-12-19(23(27)29-4)25-10-9-15-11-20(26)21(28-3)13-18(15)22(17)25/h5-8,11-13,26H,9-10H2,1-4H3.
What are the key properties of methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 392.46 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(dimethylamino)phenyl]-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11502051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).