ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate

C29H29NO4 — CID 68616711

IUPACethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1C[C@@H]2C
InChIInChI=1S/C29H29NO4/c1-6-34-29(31)27-26(22-13-9-11-19-10-7-8-12-21(19)22)18(3)30-17(2)14-20-15-24(32-4)25(33-5)16-23(20)28(27)30/h7-13,15-17H,6,14H2,1-5H3/t17-/m0/s1
InChIKeyNDOADJVKIKJVGH-KRWDZBQOSA-N
MW455.55 g/mol
LogP6.59
Rot. Bonds5

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

ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (PubChem CID 68616711) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
PubChem CID68616711
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Nameethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
SMILESCCOC(=O)c1c(-c2cccc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1C[C@@H]2C
InChIInChI=1S/C29H29NO4/c1-6-34-29(31)27-26(22-13-9-11-19-10-7-8-12-21(19)22)18(3)30-17(2)14-20-15-24(32-4)25(33-5)16-23(20)28(27)30/h7-13,15-17H,6,14H2,1-5H3/t17-/m0/s1
InChIKeyNDOADJVKIKJVGH-KRWDZBQOSA-N
XLogP6.59
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate with MolForge

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Related Compounds

ethyl 5-ethyl-2-(4-hydroxy-3,5-dimethylphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 11259791
ethyl 8,9-dimethoxy-3-methyl-2-[5-(trifluoromethyl)naphthalen-1-yl]-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823049
ethyl 8,9-dimethoxy-3-methyl-2-quinolin-4-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125490
ethyl 2-(2-chlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823058
diethyl 2-naphthalen-1-ylazulene-1,3-dicarboxylate
CID 10834680
ethyl 2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 141104085
ethyl 8,9-dimethoxy-3-methyl-2-(1-methylpyrrol-2-yl)-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 59125469
ethyl 5-ethyl-8,9-dimethoxy-3-methyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-6-carboxylate
CID 68616344
ethyl [5-ethyl-2-(2-fluoro-3,4-dimethoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinolin-1-yl] carbonate
CID 68615862
ethyl 2-(4-hydroxy-3-methoxyphenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823092
ethyl 2-(3,5-dichlorophenyl)-8,9-dimethoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 20823061
ethane;ethyl 2-(3-chlorophenyl)-9-ethoxy-8-methoxy-3-methyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate
CID 142146471

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The IUPAC name of ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate (CID 68616711) is ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate.
What is the SMILES notation for ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The canonical SMILES for ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is CCOC(=O)c1c(-c2cccc3ccccc23)c(C)n2c1-c1cc(OC)c(OC)cc1C[C@@H]2C.
What is the InChIKey of ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
The InChIKey is NDOADJVKIKJVGH-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H29NO4/c1-6-34-29(31)27-26(22-13-9-11-19-10-7-8-12-21(19)22)18(3)30-17(2)14-20-15-24(32-4)25(33-5)16-23(20)28(27)30/h7-13,15-17H,6,14H2,1-5H3/t17-/m0/s1.
What are the key properties of ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate?
ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate has a molecular weight of 455.55 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-8,9-dimethoxy-3,5-dimethyl-2-naphthalen-1-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylate is sourced from PubChem (CID 68616711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).