3-[(2S,4S)-2-ethyloxan-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 71661851

IUPAC3-[(2S,4S)-2-ethyloxan-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
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)CCO1
InChIInChI=1S/C25H24N8O3/c1-4-18-8-17(5-6-35-18)33-23-22-19(7-14(9-26)20(29-22)15-10-27-31(2)12-15)36-24(23)21(30-25(33)34)16-11-28-32(3)13-16/h7,10-13,17-18H,4-6,8H2,1-3H3/t17-,18-/m0/s1
InChIKeyUVOJGEJSFVVDCT-ROUUACIJSA-N
MW484.52 g/mol
LogP3.34
Rot. Bonds4

About 3-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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 71661851) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 3-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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 CID71661851
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name3-[(2S,4S)-2-ethyloxan-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
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)CCO1
InChIInChI=1S/C25H24N8O3/c1-4-18-8-17(5-6-35-18)33-23-22-19(7-14(9-26)20(29-22)15-10-27-31(2)12-15)36-24(23)21(30-25(33)34)16-11-28-32(3)13-16/h7,10-13,17-18H,4-6,8H2,1-3H3/t17-,18-/m0/s1
InChIKeyUVOJGEJSFVVDCT-ROUUACIJSA-N
XLogP3.34
TPSA129.58 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
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-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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 71661851) is 3-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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 CC[C@H]1C[C@@H](n2c(=O)nc(-c3cnn(C)c3)c3oc4cc(C#N)c(-c5cnn(C)c5)nc4c32)CCO1.
What is the InChIKey of 3-[(2S,4S)-2-ethyloxan-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 UVOJGEJSFVVDCT-ROUUACIJSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-4-18-8-17(5-6-35-18)33-23-22-19(7-14(9-26)20(29-22)15-10-27-31(2)12-15)36-24(23)21(30-25(33)34)16-11-28-32(3)13-16/h7,10-13,17-18H,4-6,8H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-ethyloxan-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-[(2S,4S)-2-ethyloxan-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, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-ethyloxan-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 71661851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).