3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid

C18H22N2O2 — CID 2843633

IUPAC3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid
SMILESCc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1
InChIInChI=1S/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22)
InChIKeyPLWCFMWYVHEBMD-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.12
Rot. Bonds3

About 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid

3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid (PubChem CID 2843633) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid
PubChem CID2843633
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid
SMILESCc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1
InChIInChI=1S/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22)
InChIKeyPLWCFMWYVHEBMD-UHFFFAOYSA-N
XLogP3.12
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid?
The IUPAC name of 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid (CID 2843633) is 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid.
What is the SMILES notation for 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid?
The canonical SMILES for 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid is Cc1ccc2c(c1)c1c3n2CCN(CCC(=O)O)C3CCC1.
What is the InChIKey of 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid?
The InChIKey is PLWCFMWYVHEBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-12-5-6-15-14(11-12)13-3-2-4-16-18(13)20(15)10-9-19(16)8-7-17(21)22/h5-6,11,16H,2-4,7-10H2,1H3,(H,21,22).
What are the key properties of 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid?
3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-9(16),10(15),11,13-tetraen-4-yl)propanoic acid is sourced from PubChem (CID 2843633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).