16,19,19-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-1-carboxylic acid

C20H19N3O2 — CID 2990582

IUPAC16,19,19-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-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4c(ccc5ncccc54)nc31)C2(C)C
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKeyHJEBEUGQKNPSKR-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.59
Rot. Bonds1

About 16,19,19-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-1-carboxylic acid

16,19,19-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-1-carboxylic acid (PubChem CID 2990582) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 16,19,19-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-1-carboxylic acid.

Molecular Properties

Compound Name16,19,19-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-1-carboxylic acid
PubChem CID2990582
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name16,19,19-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-1-carboxylic acid
SMILESCC12CCC(C(=O)O)(c3nc4c(ccc5ncccc54)nc31)C2(C)C
InChIInChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25)
InChIKeyHJEBEUGQKNPSKR-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'}

Analyze 16,19,19-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-1-carboxylic acid with MolForge

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Related Compounds

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CID 3159343
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CID 2951251
6,7,12,15,15-Pentamethyl-3,10-diazatetracyclo[10.2.1.0~2,11~.0~4,9~]pentadeca-2(11),3,5,7,9-pentaene-1-carboxylic acid
CID 2948211
(1R)-6,7,12,15,15-pentamethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
CID 70692307
11,13,13-trimethyl-10,11-dihydro-8,11-methanopyrido[3,2-a]phenazine-8(9H)-carboxylic acid
CID 3159361
4,11,11-trimethyl-3,4-dihydro-1,4-methanophenazine-1(2H)-carboxylic acid
CID 3159345
Potassium 12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxylic acid
CID 126467001
3-[[8-(1-Methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 122689371
2-Methyl-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]-3-pyridin-3-ylpropanoic acid
CID 134557889
(1R,12R)-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 830358
(1S,12S)-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 830359
(1S,16S)-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 907182

Frequently Asked Questions

What is the IUPAC name of 16,19,19-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-1-carboxylic acid?
The IUPAC name of 16,19,19-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-1-carboxylic acid (CID 2990582) is 16,19,19-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-1-carboxylic acid.
What is the SMILES notation for 16,19,19-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-1-carboxylic acid?
The canonical SMILES for 16,19,19-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-1-carboxylic acid is CC12CCC(C(=O)O)(c3nc4c(ccc5ncccc54)nc31)C2(C)C.
What is the InChIKey of 16,19,19-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-1-carboxylic acid?
The InChIKey is HJEBEUGQKNPSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-18(2)19(3)8-9-20(18,17(24)25)16-15(19)22-13-7-6-12-11(14(13)23-16)5-4-10-21-12/h4-7,10H,8-9H2,1-3H3,(H,24,25).
What are the key properties of 16,19,19-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-1-carboxylic acid?
16,19,19-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-1-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 16,19,19-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-1-carboxylic acid is sourced from PubChem (CID 2990582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).