3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C26H26N6O4 — CID 86575347

IUPAC3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(OC)cn3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1
InChIInChI=1S/C26H26N6O4/c1-4-16-11-15(9-10-35-16)32-24-23-21(8-7-18(29-23)20-13-31(2)14-28-20)36-25(24)22(30-26(32)33)19-6-5-17(34-3)12-27-19/h5-8,12-16H,4,9-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyHUFNFQRBGZJBPI-HOTGVXAUSA-N
MW486.53 g/mol
LogP4.14
Rot. Bonds5

About 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 86575347) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID86575347
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(OC)cn3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1
InChIInChI=1S/C26H26N6O4/c1-4-16-11-15(9-10-35-16)32-24-23-21(8-7-18(29-23)20-13-31(2)14-28-20)36-25(24)22(30-26(32)33)19-6-5-17(34-3)12-27-19/h5-8,12-16H,4,9-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyHUFNFQRBGZJBPI-HOTGVXAUSA-N
XLogP4.14
TPSA110.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 86575347) is 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CC[C@H]1C[C@@H](n2c(=O)nc(-c3ccc(OC)cn3)c3oc4ccc(-c5cn(C)cn5)nc4c32)CCO1.
What is the InChIKey of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is HUFNFQRBGZJBPI-HOTGVXAUSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-4-16-11-15(9-10-35-16)32-24-23-21(8-7-18(29-23)20-13-31(2)14-28-20)36-25(24)22(30-26(32)33)19-6-5-17(34-3)12-27-19/h5-8,12-16H,4,9-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 486.53 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-2-ethyloxan-4-yl]-6-(5-methoxy-2-pyridinyl)-12-(1-methylimidazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 86575347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).