ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate

C30H31NO4 — CID 68616344

IUPACethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate
SMILESCCOC(=O)C1c2cc(OC)c(OC)cc2-c2cc(-c3cccc4ccccc34)c(C)n2C1CC
InChIInChI=1S/C30H31NO4/c1-6-25-29(30(32)35-7-2)24-17-28(34-5)27(33-4)16-23(24)26-15-22(18(3)31(25)26)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,25,29H,6-7H2,1-5H3
InChIKeyLSGRYJBLVVVBFQ-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.91
Rot. Bonds6

About ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate

ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate (PubChem CID 68616344) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate
PubChem CID68616344
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Nameethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate
SMILESCCOC(=O)C1c2cc(OC)c(OC)cc2-c2cc(-c3cccc4ccccc34)c(C)n2C1CC
InChIInChI=1S/C30H31NO4/c1-6-25-29(30(32)35-7-2)24-17-28(34-5)27(33-4)16-23(24)26-15-22(18(3)31(25)26)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,25,29H,6-7H2,1-5H3
InChIKeyLSGRYJBLVVVBFQ-UHFFFAOYSA-N
XLogP6.91
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate?
The IUPAC name of ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate (CID 68616344) is ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate.
What is the SMILES notation for ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate?
The canonical SMILES for ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate is CCOC(=O)C1c2cc(OC)c(OC)cc2-c2cc(-c3cccc4ccccc34)c(C)n2C1CC.
What is the InChIKey of ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate?
The InChIKey is LSGRYJBLVVVBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-6-25-29(30(32)35-7-2)24-17-28(34-5)27(33-4)16-23(24)26-15-22(18(3)31(25)26)21-14-10-12-19-11-8-9-13-20(19)21/h8-17,25,29H,6-7H2,1-5H3.
What are the key properties of ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate?
ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 6.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate is sourced from PubChem (CID 68616344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).