dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate

C16H19NO4 — CID 135011129

IUPACdimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN2Cc3ccccc3C21
InChIInChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)8-5-9-17-10-11-6-3-4-7-12(11)13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyVVSYLRVTCSFJHM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.67
Rot. Bonds2

About dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate

dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate (PubChem CID 135011129) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
PubChem CID135011129
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namedimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CCCN2Cc3ccccc3C21
InChIInChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)8-5-9-17-10-11-6-3-4-7-12(11)13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3
InChIKeyVVSYLRVTCSFJHM-UHFFFAOYSA-N
XLogP1.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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diethyl 8-fluoro-2,3,5,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-10,10-dicarboxylate
CID 162398915
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dimethyl (2R)-2-(2-iodophenyl)-4-methylidene-1-prop-2-enylpyrrolidine-3,3-dicarboxylate
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CID 25198744
methyl 2-[(3S,8aS)-3-phenyl-2,3,5,6,7,8-hexahydro-[1,3]oxazolo[3,2-a]pyridin-8a-yl]acetate
CID 101258458
diethyl 6,7,9,14a-tetrahydro-5H-isoquinolino[3,2-a][2]benzazepine-14,14-dicarboxylate
CID 122203042
ethyl (3S,4aR,7aR)-1-benzyl-3-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridine-4a-carboxylate
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methyl (3S)-1-benzyl-4-oxo-3-[(1S)-1-phenylprop-2-enyl]piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate (CID 135011129) is dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CCCN2Cc3ccccc3C21.
What is the InChIKey of dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate?
The InChIKey is VVSYLRVTCSFJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-14(18)16(15(19)21-2)8-5-9-17-10-11-6-3-4-7-12(11)13(16)17/h3-4,6-7,13H,5,8-10H2,1-2H3.
What are the key properties of dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate?
dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,4,6,10b-tetrahydro-2H-pyrido[2,1-a]isoindole-1,1-dicarboxylate is sourced from PubChem (CID 135011129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).