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

C26H30N2O4 — CID 11524882

IUPACmethyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C26H30N2O4/c1-16(2)32-24-13-18-11-12-28-22(26(29)31-6)14-20(25(28)21(18)15-23(24)30-5)17-7-9-19(10-8-17)27(3)4/h7-10,13-16H,11-12H2,1-6H3
InChIKeySEXXMTHDWIBQEB-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.03
Rot. Bonds6

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

methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (PubChem CID 11524882) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
PubChem CID11524882
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Namemethyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2
InChIInChI=1S/C26H30N2O4/c1-16(2)32-24-13-18-11-12-28-22(26(29)31-6)14-20(25(28)21(18)15-23(24)30-5)17-7-9-19(10-8-17)27(3)4/h7-10,13-16H,11-12H2,1-6H3
InChIKeySEXXMTHDWIBQEB-UHFFFAOYSA-N
XLogP5.03
TPSA52.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The IUPAC name of methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate (CID 11524882) is methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is COC(=O)c1cc(-c2ccc(N(C)C)cc2)c2n1CCc1cc(OC(C)C)c(OC)cc1-2.
What is the InChIKey of methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
The InChIKey is SEXXMTHDWIBQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c1-16(2)32-24-13-18-11-12-28-22(26(29)31-6)14-20(25(28)21(18)15-23(24)30-5)17-7-9-19(10-8-17)27(3)4/h7-10,13-16H,11-12H2,1-6H3.
What are the key properties of methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate?
methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(dimethylamino)phenyl]-9-methoxy-8-propan-2-yloxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate is sourced from PubChem (CID 11524882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).