3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid

C19H24N2O2 — CID 117497697

IUPAC3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid
SMILESCn1c2c(c3cc(C(C)(C)CC(=O)O)ccc31)C1CCN2CC1
InChIInChI=1S/C19H24N2O2/c1-19(2,11-16(22)23)13-4-5-15-14(10-13)17-12-6-8-21(9-7-12)18(17)20(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyKNLSVXBAKQMZBY-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.63
Rot. Bonds3

About 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid

3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid (PubChem CID 117497697) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid
PubChem CID117497697
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid
SMILESCn1c2c(c3cc(C(C)(C)CC(=O)O)ccc31)C1CCN2CC1
InChIInChI=1S/C19H24N2O2/c1-19(2,11-16(22)23)13-4-5-15-14(10-13)17-12-6-8-21(9-7-12)18(17)20(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,23)
InChIKeyKNLSVXBAKQMZBY-UHFFFAOYSA-N
XLogP3.63
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid?
The IUPAC name of 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid (CID 117497697) is 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid is Cn1c2c(c3cc(C(C)(C)CC(=O)O)ccc31)C1CCN2CC1.
What is the InChIKey of 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid?
The InChIKey is KNLSVXBAKQMZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-19(2,11-16(22)23)13-4-5-15-14(10-13)17-12-6-8-21(9-7-12)18(17)20(15)3/h4-5,10,12H,6-9,11H2,1-3H3,(H,22,23).
What are the key properties of 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid?
3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)butanoic acid is sourced from PubChem (CID 117497697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).