1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid

C20H19N3O2 — CID 3159361

IUPAC1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4ccc5ncccc5c4nc31)C2(C)C
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKeyXKGSWHLEWGEIKY-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.59
Rot. Bonds1

About 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid

1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid (PubChem CID 3159361) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid.

Molecular Properties

Compound Name1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid
PubChem CID3159361
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4ccc5ncccc5c4nc31)C2(C)C
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKeyXKGSWHLEWGEIKY-UHFFFAOYSA-N
XLogP3.59
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid?
The IUPAC name of 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid (CID 3159361) is 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid.
What is the SMILES notation for 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid?
The canonical SMILES for 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid is CC12CCC(C(=O)O)(c3nc4ccc5ncccc5c4nc31)C2(C)C.
What is the InChIKey of 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid?
The InChIKey is XKGSWHLEWGEIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)23-14-11-5-4-10-21-12(11)6-7-13(14)22-16/h4-7,10H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid?
1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,19,19-trimethyl-3,9,14-triazapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,11,14-heptaene-16-carboxylic acid is sourced from PubChem (CID 3159361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).