8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid

C17H19N3O4 — CID 142785142

IUPAC8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2-c2c[nH]c(C(=O)O)c2C1
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)20-8-10-5-4-6-18-13(10)11-7-19-14(15(21)22)12(11)9-20/h4-7,19H,8-9H2,1-3H3,(H,21,22)
InChIKeyPHHQENOBDWSAAL-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.03
Rot. Bonds1

About 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid

8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid (PubChem CID 142785142) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid.

Molecular Properties

Compound Name8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid
PubChem CID142785142
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Name8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2cccnc2-c2c[nH]c(C(=O)O)c2C1
InChIInChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)20-8-10-5-4-6-18-13(10)11-7-19-14(15(21)22)12(11)9-20/h4-7,19H,8-9H2,1-3H3,(H,21,22)
InChIKeyPHHQENOBDWSAAL-UHFFFAOYSA-N
XLogP3.03
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid with MolForge

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 131739918
tert-butyl 1-methyl-3-(2-propan-2-yl-3-pyridinyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 168800107
tert-butyl 4-(piperidin-4-ylidenemethyl)-1,3-dihydroisoindole-2-carboxylate
CID 177221301
tert-butyl 4-(1-methylpyrazol-4-yl)-1,3-dihydroisoindole-2-carboxylate
CID 130430942
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl 4-but-3-enoxy-1,3-dihydroisoindole-2-carboxylate
CID 90295644
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 3-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]ethylidene]azetidine-1-carboxylate
CID 99635730
tert-butyl (3S)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidine-1-carboxylate
CID 124566469
tert-butyl 4-(1,3-oxazole-4-carbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 154766005
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
CID 155364156

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid?
The IUPAC name of 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid (CID 142785142) is 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid.
What is the SMILES notation for 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid?
The canonical SMILES for 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid is CC(C)(C)OC(=O)N1Cc2cccnc2-c2c[nH]c(C(=O)O)c2C1.
What is the InChIKey of 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid?
The InChIKey is PHHQENOBDWSAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-17(2,3)24-16(23)20-8-10-5-4-6-18-13(10)11-7-19-14(15(21)22)12(11)9-20/h4-7,19H,8-9H2,1-3H3,(H,21,22).
What are the key properties of 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid?
8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid has a molecular weight of 329.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),2,5,11,13-pentaene-5-carboxylic acid is sourced from PubChem (CID 142785142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).