dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

C24H24N2O7 — CID 10694932

IUPACdimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2[nH]1)N(C(=O)OC)C[C@@H](OC(C)=O)C3
InChIInChI=1S/C24H24N2O7/c1-14(27)33-16-9-17-18-10-19(23(28)30-2)25-22(18)21(32-13-15-7-5-4-6-8-15)11-20(17)26(12-16)24(29)31-3/h4-8,10-11,16,25H,9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyXNNFTDGQDYFPBO-INIZCTEOSA-N
MW452.46 g/mol
LogP3.59
Rot. Bonds5

About dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate

dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (PubChem CID 10694932) has the molecular formula C24H24N2O7 and a molecular weight of 452.46 g/mol. Its IUPAC name is dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
PubChem CID10694932
Molecular FormulaC24H24N2O7
Molecular Weight452.46 g/mol
Exact Mass452.16
IUPAC Namedimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
SMILESCOC(=O)c1cc2c3c(cc(OCc4ccccc4)c2[nH]1)N(C(=O)OC)C[C@@H](OC(C)=O)C3
InChIInChI=1S/C24H24N2O7/c1-14(27)33-16-9-17-18-10-19(23(28)30-2)25-22(18)21(32-13-15-7-5-4-6-8-15)11-20(17)26(12-16)24(29)31-3/h4-8,10-11,16,25H,9,12-13H2,1-3H3/t16-/m0/s1
InChIKeyXNNFTDGQDYFPBO-INIZCTEOSA-N
XLogP3.59
TPSA107.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl (8S)-4-(3-acetyloxypropoxy)-8-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10075063
dimethyl 8-methoxy-4-phenylmethoxy-3,7-dihydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10788352
6-O-benzyl 2-O-methyl 4-hydroxy-8-[(2S)-5-oxooxolane-2-carbonyl]oxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate
CID 10649306
dimethyl 8-methylsulfonyloxy-4-phenylmethoxy-8,9-dihydro-7H-thieno[3,2-f]quinoline-2,6-dicarboxylate
CID 10696903
benzyl (3S)-3-acetyloxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 70085551
methyl (8S)-8-(chloromethyl)-4-phenylmethoxy-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylate
CID 176910540
methyl 6-hydroxy-4-phenylmethoxy-1H-indole-2-carboxylate
CID 72545836
methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
CID 10709261
8-(chloromethyl)-6-(9H-fluoren-9-ylmethoxycarbonyl)-4-phenylmethoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
CID 122213225
ethyl 4-chloro-7-phenylmethoxy-1H-indole-2-carboxylate
CID 21194186
dimethyl 8,8-dimethoxy-4-phenylmethoxy-7,9-dihydrofuro[3,2-f]quinoline-2,6-dicarboxylate
CID 10575728
6-O-tert-butyl 1-O-methyl (8S)-8-(acetyloxymethyl)-4-phenylmethoxy-2-(trifluoromethyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1,6-dicarboxylate
CID 57186045

Frequently Asked Questions

What is the IUPAC name of dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The IUPAC name of dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate (CID 10694932) is dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate.
What is the SMILES notation for dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The canonical SMILES for dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is COC(=O)c1cc2c3c(cc(OCc4ccccc4)c2[nH]1)N(C(=O)OC)C[C@@H](OC(C)=O)C3.
What is the InChIKey of dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
The InChIKey is XNNFTDGQDYFPBO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24N2O7/c1-14(27)33-16-9-17-18-10-19(23(28)30-2)25-22(18)21(32-13-15-7-5-4-6-8-15)11-20(17)26(12-16)24(29)31-3/h4-8,10-11,16,25H,9,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate?
dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate has a molecular weight of 452.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (8S)-8-acetyloxy-4-phenylmethoxy-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2,6-dicarboxylate is sourced from PubChem (CID 10694932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).