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

C17H17N2O2- — CID 3159344

IUPAC12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/p-1
InChIKeyLUUJHZGITMOXBL-UHFFFAOYSA-M
MW281.33 g/mol
LogP1.71
Rot. Bonds1

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

12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (PubChem CID 3159344) has the molecular formula C17H17N2O2- and a molecular weight of 281.33 g/mol. Its IUPAC name is 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.

Molecular Properties

Compound Name12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
PubChem CID3159344
Molecular FormulaC17H17N2O2-
Molecular Weight281.33 g/mol
Exact Mass281.13
IUPAC Name12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate
SMILESCC12CCC(C(=O)[O-])(c3nc4ccccc4nc31)C2(C)C
InChIInChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/p-1
InChIKeyLUUJHZGITMOXBL-UHFFFAOYSA-M
XLogP1.71
TPSA65.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The IUPAC name of 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate (CID 3159344) is 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate.
What is the SMILES notation for 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The canonical SMILES for 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is CC12CCC(C(=O)[O-])(c3nc4ccccc4nc31)C2(C)C.
What is the InChIKey of 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
The InChIKey is LUUJHZGITMOXBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H18N2O2/c1-15(2)16(3)8-9-17(15,14(20)21)13-12(16)18-10-6-4-5-7-11(10)19-13/h4-7H,8-9H2,1-3H3,(H,20,21)/p-1.
What are the key properties of 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate?
12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate has a molecular weight of 281.33 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylate is sourced from PubChem (CID 3159344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).