1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

C27H34N2O6 — CID 143893500

IUPAC1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC1CN2CCC1CC2.O=C(O)CCC(=O)O.O=C(O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C16H15NO2.C7H13N.C4H6O4/c18-16(19)17-11-10-12-6-4-5-9-14(12)15(17)13-7-2-1-3-8-13;1-4-8-5-2-7(1)3-6-8;5-3(6)1-2-4(7)8/h1-9,15H,10-11H2,(H,18,19);7H,1-6H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyYWRBMLUXOWAROE-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.35
Rot. Bonds4

About 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid

1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 143893500) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
PubChem CID143893500
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
SMILESC1CN2CCC1CC2.O=C(O)CCC(=O)O.O=C(O)N1CCc2ccccc2C1c1ccccc1
InChIInChI=1S/C16H15NO2.C7H13N.C4H6O4/c18-16(19)17-11-10-12-6-4-5-9-14(12)15(17)13-7-2-1-3-8-13;1-4-8-5-2-7(1)3-6-8;5-3(6)1-2-4(7)8/h1-9,15H,10-11H2,(H,18,19);7H,1-6H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyYWRBMLUXOWAROE-UHFFFAOYSA-N
XLogP4.35
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid (CID 143893500) is 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is C1CN2CCC1CC2.O=C(O)CCC(=O)O.O=C(O)N1CCc2ccccc2C1c1ccccc1.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is YWRBMLUXOWAROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2.C7H13N.C4H6O4/c18-16(19)17-11-10-12-6-4-5-9-14(12)15(17)13-7-2-1-3-8-13;1-4-8-5-2-7(1)3-6-8;5-3(6)1-2-4(7)8/h1-9,15H,10-11H2,(H,18,19);7H,1-6H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid?
1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;butanedioic acid;1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 143893500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).