1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid

C18H20N2O2 — CID 117477650

IUPAC1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid
SMILESCn1c2c(c3cccc(C4(C(=O)O)CC4)c31)C1CCN2CC1
InChIInChI=1S/C18H20N2O2/c1-19-15-12(14-11-5-9-20(10-6-11)16(14)19)3-2-4-13(15)18(7-8-18)17(21)22/h2-4,11H,5-10H2,1H3,(H,21,22)
InChIKeyQGZNUMUTCJIKQY-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.99
Rot. Bonds2

About 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid

1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid (PubChem CID 117477650) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid
PubChem CID117477650
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid
SMILESCn1c2c(c3cccc(C4(C(=O)O)CC4)c31)C1CCN2CC1
InChIInChI=1S/C18H20N2O2/c1-19-15-12(14-11-5-9-20(10-6-11)16(14)19)3-2-4-13(15)18(7-8-18)17(21)22/h2-4,11H,5-10H2,1H3,(H,21,22)
InChIKeyQGZNUMUTCJIKQY-UHFFFAOYSA-N
XLogP2.99
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid (CID 117477650) is 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid is Cn1c2c(c3cccc(C4(C(=O)O)CC4)c31)C1CCN2CC1.
What is the InChIKey of 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid?
The InChIKey is QGZNUMUTCJIKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-19-15-12(14-11-5-9-20(10-6-11)16(14)19)3-2-4-13(15)18(7-8-18)17(21)22/h2-4,11H,5-10H2,1H3,(H,21,22).
What are the key properties of 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid?
1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid has a molecular weight of 296.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-9,11-diazatetracyclo[9.2.2.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-7-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 117477650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).