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

C24H25N7O3 — CID 86575550

IUPAC3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESC[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)C[C@H](C)O1
InChIInChI=1S/C24H25N7O3/c1-13-5-17(6-14(2)33-13)31-22-18-7-19(15-8-26-29(3)11-15)25-10-20(18)34-23(22)21(28-24(31)32)16-9-27-30(4)12-16/h7-14,17H,5-6H2,1-4H3/t13-,14+,17?
InChIKeyQHUTXHISNZANGR-VMZNBEPHSA-N
MW459.51 g/mol
LogP3.47
Rot. Bonds3

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

3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (PubChem CID 86575550) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.

Molecular Properties

Compound Name3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
PubChem CID86575550
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one
SMILESC[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)C[C@H](C)O1
InChIInChI=1S/C24H25N7O3/c1-13-5-17(6-14(2)33-13)31-22-18-7-19(15-8-26-29(3)11-15)25-10-20(18)34-23(22)21(28-24(31)32)16-9-27-30(4)12-16/h7-14,17H,5-6H2,1-4H3/t13-,14+,17?
InChIKeyQHUTXHISNZANGR-VMZNBEPHSA-N
XLogP3.47
TPSA105.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The IUPAC name of 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one (CID 86575550) is 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one.
What is the SMILES notation for 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The canonical SMILES for 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is C[C@@H]1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4cnc(-c5cnn(C)c5)cc4c32)C[C@H](C)O1.
What is the InChIKey of 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
The InChIKey is QHUTXHISNZANGR-VMZNBEPHSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-13-5-17(6-14(2)33-13)31-22-18-7-19(15-8-26-29(3)11-15)25-10-20(18)34-23(22)21(28-24(31)32)16-9-27-30(4)12-16/h7-14,17H,5-6H2,1-4H3/t13-,14+,17?.
What are the key properties of 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one?
3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one has a molecular weight of 459.51 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,6R)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,11-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one is sourced from PubChem (CID 86575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).