3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid

C18H22N2O2 — CID 117480955

IUPAC3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C18H22N2O2/c1-18(2,10-14(21)22)13-5-3-4-12-15-11-6-8-20(9-7-11)17(15)19-16(12)13/h3-5,11,19H,6-10H2,1-2H3,(H,21,22)
InChIKeyJPJYHNAGRBPCBT-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.62
Rot. Bonds3

About 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid

3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid (PubChem CID 117480955) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid
PubChem CID117480955
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid
SMILESCC(C)(CC(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1
InChIInChI=1S/C18H22N2O2/c1-18(2,10-14(21)22)13-5-3-4-12-15-11-6-8-20(9-7-11)17(15)19-16(12)13/h3-5,11,19H,6-10H2,1-2H3,(H,21,22)
InChIKeyJPJYHNAGRBPCBT-UHFFFAOYSA-N
XLogP3.62
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid (CID 117480955) is 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc2c3c([nH]c12)N1CCC3CC1.
What is the InChIKey of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid?
The InChIKey is JPJYHNAGRBPCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,10-14(21)22)13-5-3-4-12-15-11-6-8-20(9-7-11)17(15)19-16(12)13/h3-5,11,19H,6-10H2,1-2H3,(H,21,22).
What are the key properties of 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid?
3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid has a molecular weight of 298.39 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)-3-methylbutanoic acid is sourced from PubChem (CID 117480955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).