3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile

C25H24N8O3 — CID 71622117

IUPAC3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
SMILESC[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)C[C@H](C)O1
InChIInChI=1S/C25H24N8O3/c1-13-5-18(6-14(2)35-13)33-23-22-19(7-15(8-26)20(29-22)16-9-27-31(3)11-16)36-24(23)21(30-25(33)34)17-10-28-32(4)12-17/h7,9-14,18H,5-6H2,1-4H3/t13-,14+,18?
InChIKeyXNFOYYCUEZLKGV-UUVAVEHKSA-N
MW484.52 g/mol
LogP3.34
Rot. Bonds3

About 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile

3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile (PubChem CID 71622117) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile.

Molecular Properties

Compound Name3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
PubChem CID71622117
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile
SMILESC[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)C[C@H](C)O1
InChIInChI=1S/C25H24N8O3/c1-13-5-18(6-14(2)35-13)33-23-22-19(7-15(8-26)20(29-22)16-9-27-31(3)11-16)36-24(23)21(30-25(33)34)17-10-28-32(4)12-17/h7,9-14,18H,5-6H2,1-4H3/t13-,14+,18?
InChIKeyXNFOYYCUEZLKGV-UUVAVEHKSA-N
XLogP3.34
TPSA129.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile?
The IUPAC name of 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile (CID 71622117) is 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile.
What is the SMILES notation for 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile?
The canonical SMILES for 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile is C[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)C[C@H](C)O1.
What is the InChIKey of 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile?
The InChIKey is XNFOYYCUEZLKGV-UUVAVEHKSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-13-5-18(6-14(2)35-13)33-23-22-19(7-15(8-26)20(29-22)16-9-27-31(3)11-16)36-24(23)21(30-25(33)34)17-10-28-32(4)12-17/h7,9-14,18H,5-6H2,1-4H3/t13-,14+,18?.
What are the key properties of 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile?
3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile has a molecular weight of 484.52 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-4-oxo-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaene-11-carbonitrile is sourced from PubChem (CID 71622117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).