5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid

C16H13N3O4 — CID 130276965

IUPAC5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCC4)nc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C16H13N3O4/c17-14-9(16(21)22)6-8-13(20)12-11(23-15(8)19-14)5-4-10(18-12)7-2-1-3-7/h4-7H,1-3H2,(H2,17,19)(H,21,22)
InChIKeyWBVPIMLHKMGJID-UHFFFAOYSA-N
MW311.30 g/mol
LogP2.28
Rot. Bonds2

About 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid

5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid (PubChem CID 130276965) has the molecular formula C16H13N3O4 and a molecular weight of 311.30 g/mol. Its IUPAC name is 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid.

Molecular Properties

Compound Name5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid
PubChem CID130276965
Molecular FormulaC16H13N3O4
Molecular Weight311.30 g/mol
Exact Mass311.09
IUPAC Name5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid
SMILESNc1nc2oc3ccc(C4CCC4)nc3c(=O)c2cc1C(=O)O
InChIInChI=1S/C16H13N3O4/c17-14-9(16(21)22)6-8-13(20)12-11(23-15(8)19-14)5-4-10(18-12)7-2-1-3-7/h4-7H,1-3H2,(H2,17,19)(H,21,22)
InChIKeyWBVPIMLHKMGJID-UHFFFAOYSA-N
XLogP2.28
TPSA119.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid with MolForge

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Related Compounds

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CID 130275503
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CID 130275332
2-amino-7-(4,4-difluorocyclohexyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 130275496
2-amino-7-[(E)-2-cyclohexylethenyl]-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 130275279
5-amino-12-(oxetan-3-yl)-9-oxo-2-oxa-4,13-diazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaene-6-carboxylic acid
CID 130276748
2-amino-8-(2-cyclopentylethyl)-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 130275440
azanium 2-amino-5-oxo-7-propan-2-ylchromeno[2,3-b]pyridine-3-carboxylic acid
CID 101282936
ethyl 2-amino-7-cyclohexyl-5-oxochromeno[2,3-b]pyridine-3-carboxylate
CID 130275109
7-cyclopentyl-2-ethyl-5-oxochromeno[2,3-b]pyridine-3-carboxylic acid
CID 157459588
2-amino-10-oxo-8-propan-2-ylchromeno[3,2-b]pyridine-3-carboxylic acid
CID 54097828
5-amino-12-cyclopentyl-6-(2H-tetrazol-5-yl)-2-oxa-4,11,13-triazatricyclo[8.4.0.03,8]tetradeca-1(14),3,5,7,10,12-hexaen-9-one
CID 130275269
2-amino-N-benzyl-5-oxochromeno[2,3-b]pyridine-3-carboxamide
CID 4914849

Frequently Asked Questions

What is the IUPAC name of 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid?
The IUPAC name of 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid (CID 130276965) is 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid.
What is the SMILES notation for 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid?
The canonical SMILES for 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid is Nc1nc2oc3ccc(C4CCC4)nc3c(=O)c2cc1C(=O)O.
What is the InChIKey of 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid?
The InChIKey is WBVPIMLHKMGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4/c17-14-9(16(21)22)6-8-13(20)12-11(23-15(8)19-14)5-4-10(18-12)7-2-1-3-7/h4-7H,1-3H2,(H2,17,19)(H,21,22).
What are the key properties of 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid?
5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid has a molecular weight of 311.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-12-cyclobutyl-9-oxo-2-oxa-4,11-diazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene-6-carboxylic acid is sourced from PubChem (CID 130276965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).