6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

C17H16Cl2N2O2 — CID 2947532

IUPAC6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C17H16Cl2N2O2/c1-15(2)16(3)4-5-17(15,14(22)23)13-12(16)20-10-6-8(18)9(19)7-11(10)21-13/h6-7H,4-5H2,1-3H3,(H,22,23)
InChIKeyRRVIKQNVFGIWFP-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.35
Rot. Bonds1

About 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (PubChem CID 2947532) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
PubChem CID2947532
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC Name6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C
InChIInChI=1S/C17H16Cl2N2O2/c1-15(2)16(3)4-5-17(15,14(22)23)13-12(16)20-10-6-8(18)9(19)7-11(10)21-13/h6-7H,4-5H2,1-3H3,(H,22,23)
InChIKeyRRVIKQNVFGIWFP-UHFFFAOYSA-N
XLogP4.35
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The IUPAC name of 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (CID 2947532) is 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The canonical SMILES for 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is CC12CCC(C(=O)O)(c3nc4cc(Cl)c(Cl)cc4nc31)C2(C)C.
What is the InChIKey of 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The InChIKey is RRVIKQNVFGIWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c1-15(2)16(3)4-5-17(15,14(22)23)13-12(16)20-10-6-8(18)9(19)7-11(10)21-13/h6-7H,4-5H2,1-3H3,(H,22,23).
What are the key properties of 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid has a molecular weight of 351.23 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is sourced from PubChem (CID 2947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).