2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid

C25H24N6O5 — CID 126700606

IUPAC2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)n1cc(-c2cc3c4c(c2)nc(-c2ccc5oc(N)nc5c2)n4CCCO3)cn1
InChIInChI=1S/C25H24N6O5/c1-25(13-34-2,23(32)33)31-12-16(11-27-31)15-9-18-21-20(10-15)35-7-3-6-30(21)22(28-18)14-4-5-19-17(8-14)29-24(26)36-19/h4-5,8-12H,3,6-7,13H2,1-2H3,(H2,26,29)(H,32,33)
InChIKeyLTORIIRJZPMTDV-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.52
Rot. Bonds6

About 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid

2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid (PubChem CID 126700606) has the molecular formula C25H24N6O5 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
PubChem CID126700606
Molecular FormulaC25H24N6O5
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid
SMILESCOCC(C)(C(=O)O)n1cc(-c2cc3c4c(c2)nc(-c2ccc5oc(N)nc5c2)n4CCCO3)cn1
InChIInChI=1S/C25H24N6O5/c1-25(13-34-2,23(32)33)31-12-16(11-27-31)15-9-18-21-20(10-15)35-7-3-6-30(21)22(28-18)14-4-5-19-17(8-14)29-24(26)36-19/h4-5,8-12H,3,6-7,13H2,1-2H3,(H2,26,29)(H,32,33)
InChIKeyLTORIIRJZPMTDV-UHFFFAOYSA-N
XLogP3.52
TPSA143.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid (CID 126700606) is 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid is COCC(C)(C(=O)O)n1cc(-c2cc3c4c(c2)nc(-c2ccc5oc(N)nc5c2)n4CCCO3)cn1.
What is the InChIKey of 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid?
The InChIKey is LTORIIRJZPMTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O5/c1-25(13-34-2,23(32)33)31-12-16(11-27-31)15-9-18-21-20(10-15)35-7-3-6-30(21)22(28-18)14-4-5-19-17(8-14)29-24(26)36-19/h4-5,8-12H,3,6-7,13H2,1-2H3,(H2,26,29)(H,32,33).
What are the key properties of 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid?
2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid has a molecular weight of 488.50 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-amino-1,3-benzoxazol-5-yl)-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl]pyrazol-1-yl]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 126700606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).