15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid

C25H27N3O4 — CID 19791526

IUPAC15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2
InChIInChI=1S/C23H25N3.C2H2O4/c1-2-6-17-15-25(14-16(17)5-1)11-12-26-18-9-10-22(26)23-19-7-3-4-8-20(19)24-21(23)13-18;3-1(4)2(5)6/h1-8,18,22,24H,9-15H2;(H,3,4)(H,5,6)
InChIKeyIJSPJRJTKGPJPS-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.40
Rot. Bonds3

About 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid

15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid (PubChem CID 19791526) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid.

Molecular Properties

Compound Name15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
PubChem CID19791526
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid
SMILESO=C(O)C(=O)O.c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2
InChIInChI=1S/C23H25N3.C2H2O4/c1-2-6-17-15-25(14-16(17)5-1)11-12-26-18-9-10-22(26)23-19-7-3-4-8-20(19)24-21(23)13-18;3-1(4)2(5)6/h1-8,18,22,24H,9-15H2;(H,3,4)(H,5,6)
InChIKeyIJSPJRJTKGPJPS-UHFFFAOYSA-N
XLogP3.40
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The IUPAC name of 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid (CID 19791526) is 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid.
What is the SMILES notation for 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The canonical SMILES for 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid is O=C(O)C(=O)O.c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2.
What is the InChIKey of 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
The InChIKey is IJSPJRJTKGPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3.C2H2O4/c1-2-6-17-15-25(14-16(17)5-1)11-12-26-18-9-10-22(26)23-19-7-3-4-8-20(19)24-21(23)13-18;3-1(4)2(5)6/h1-8,18,22,24H,9-15H2;(H,3,4)(H,5,6).
What are the key properties of 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid?
15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid has a molecular weight of 433.51 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(1,3-dihydroisoindol-2-yl)ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3,5,7-tetraene;oxalic acid is sourced from PubChem (CID 19791526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).