17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid

C19H19NO4 — CID 12533751

IUPAC17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid
SMILESCN1C2CCc3ccccc3C1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H17N.C2H2O4/c1-18-16-11-10-12-6-2-3-7-13(12)17(18)15-9-5-4-8-14(15)16;3-1(4)2(5)6/h2-9,16-17H,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOLVYUMYINJSZCF-UHFFFAOYSA-N
MW325.36 g/mol
LogP2.86
Rot. Bonds

About 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid

17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid (PubChem CID 12533751) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid.

Molecular Properties

Compound Name17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid
PubChem CID12533751
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid
SMILESCN1C2CCc3ccccc3C1c1ccccc12.O=C(O)C(=O)O
InChIInChI=1S/C17H17N.C2H2O4/c1-18-16-11-10-12-6-2-3-7-13(12)17(18)15-9-5-4-8-14(15)16;3-1(4)2(5)6/h2-9,16-17H,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyOLVYUMYINJSZCF-UHFFFAOYSA-N
XLogP2.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-methyl-2-phenylpyrrolidine;oxalic acid
CID 46905355
17-Methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene
CID 12533749
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-propenyl)-, (+-)-, ethanedioate
CID 3045745
6-Azabicyclo(3.2.1)octane, 1-phenyl-6-(2-phenylethyl)-, (+-)-, ethanedioate
CID 3045747
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-propyl-, oxalate
CID 3059557
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-(3-methyl-2-butenyl)-, oxalate
CID 3059577
1,6-Methano-2-benzazocine, 1,2,3,4,5,6-hexahydro-2-phenethyl-, oxalate
CID 3063883
oxalic acid;2'-propylspiro[1,2-dihydroindene-3,3'-1H-isoindole]
CID 44370199
2'-methylspiro[1,2-dihydroindene-3,3'-1H-isoindole];oxalic acid
CID 44370217
2-methylspiro[1H-isoindole-3,5'-6,7,8,9-tetrahydrobenzo[7]annulene];oxalic acid
CID 44370273
2-methylspiro[1H-isoindole-3,4'-2,3-dihydro-1H-naphthalene];oxalic acid
CID 44370381
oxalic acid;2-propylspiro[1H-isoindole-3,4'-2,3-dihydro-1H-naphthalene]
CID 44370476

Frequently Asked Questions

What is the IUPAC name of 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid?
The IUPAC name of 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid (CID 12533751) is 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid.
What is the SMILES notation for 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid?
The canonical SMILES for 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid is CN1C2CCc3ccccc3C1c1ccccc12.O=C(O)C(=O)O.
What is the InChIKey of 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid?
The InChIKey is OLVYUMYINJSZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N.C2H2O4/c1-18-16-11-10-12-6-2-3-7-13(12)17(18)15-9-5-4-8-14(15)16;3-1(4)2(5)6/h2-9,16-17H,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid?
17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid has a molecular weight of 325.36 g/mol, XLogP of 2.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-17-azatetracyclo[8.6.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaene;oxalic acid is sourced from PubChem (CID 12533751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).