11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid

C14H21N5O4 — CID 136775683

IUPAC11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2C(CNc3nc(C(=O)O)nn32)C1
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-5-4-9-8(7-18)6-15-12-16-10(11(20)21)17-19(9)12/h8-9H,4-7H2,1-3H3,(H,20,21)(H,15,16,17)
InChIKeyQGWSSXNPVDKBPJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.20
Rot. Bonds1

About 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid

11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid (PubChem CID 136775683) has the molecular formula C14H21N5O4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid.

Molecular Properties

Compound Name11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid
PubChem CID136775683
Molecular FormulaC14H21N5O4
Molecular Weight323.35 g/mol
Exact Mass323.16
IUPAC Name11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC2C(CNc3nc(C(=O)O)nn32)C1
InChIInChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-5-4-9-8(7-18)6-15-12-16-10(11(20)21)17-19(9)12/h8-9H,4-7H2,1-3H3,(H,20,21)(H,15,16,17)
InChIKeyQGWSSXNPVDKBPJ-UHFFFAOYSA-N
XLogP1.20
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl 2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136840915
tert-butyl 4-propan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136839020
tert-butyl 5-ethyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 136841163
tert-butyl 4-pentan-2-yl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene-11-carboxylate
CID 137012016
tert-butyl (3R)-3-[(3R)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 125041566
tert-butyl 3-(4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 136840371
tert-butyl 4-[(3S)-5-oxopyrrolidin-3-yl]piperidine-1-carboxylate
CID 97300200
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl 6-oxo-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-c]azepine-2-carboxylate
CID 58266862
4,5,5a,6,7,8,9,9a-octahydro-[1,2,4]triazolo[1,5-a]quinazoline-2-carboxamide
CID 136839195
tert-butyl 1,2,3,3a,4,6,7,7a-octahydropyrazolo[4,3-c]pyridine-5-carboxylate
CID 57218991
tert-butyl 3-(2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl)piperidine-1-carboxylate
CID 136709278

Frequently Asked Questions

What is the IUPAC name of 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid?
The IUPAC name of 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid (CID 136775683) is 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid.
What is the SMILES notation for 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid?
The canonical SMILES for 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid is CC(C)(C)OC(=O)N1CCC2C(CNc3nc(C(=O)O)nn32)C1.
What is the InChIKey of 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid?
The InChIKey is QGWSSXNPVDKBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O4/c1-14(2,3)23-13(22)18-5-4-9-8(7-18)6-15-12-16-10(11(20)21)17-19(9)12/h8-9H,4-7H2,1-3H3,(H,20,21)(H,15,16,17).
What are the key properties of 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid?
11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(2-methylpropan-2-yl)oxycarbonyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-3,5-diene-4-carboxylic acid is sourced from PubChem (CID 136775683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).