3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C24H25N7O3 — CID 123560753

IUPAC3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)nc4c32)CC(C)O1
InChIInChI=1S/C24H25N7O3/c1-13-7-17(8-14(2)33-13)31-22-21-19(6-5-18(27-21)15-9-25-29(3)11-15)34-23(22)20(28-24(31)32)16-10-26-30(4)12-16/h5-6,9-14,17H,7-8H2,1-4H3
InChIKeyKIOKOKYISCAPLD-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.47
Rot. Bonds3

About 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 123560753) has the molecular formula C24H25N7O3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 CID123560753
Molecular FormulaC24H25N7O3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)nc4c32)CC(C)O1
InChIInChI=1S/C24H25N7O3/c1-13-7-17(8-14(2)33-13)31-22-21-19(6-5-18(27-21)15-9-25-29(3)11-15)34-23(22)20(28-24(31)32)16-10-26-30(4)12-16/h5-6,9-14,17H,7-8H2,1-4H3
InChIKeyKIOKOKYISCAPLD-UHFFFAOYSA-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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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Related Compounds

3-[(2R,6S)-2,6-dimethyloxan-4-yl]-6,12-bis(1-methylpyrazol-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 86573954
1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123308535
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
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
7-amino-1-(2,6-dimethyloxan-4-yl)-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 123163217
12-chloro-3-[(2S,4S)-2-ethyloxan-4-yl]-6-(1-methylpyrazol-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]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one;tributyl-(1-methylimidazol-4-yl)stannane
CID 157463741
3-(2-ethyloxan-4-yl)-12-(2-methyl-1,3-oxazol-5-yl)-6-(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 123229495
1-(2-ethyloxan-4-yl)-7-methoxy-4,8-bis(1-methylpyrazol-4-yl)-[1]benzofuro[3,2-d]pyrimidin-2-one
CID 78137326
1-[(2S,4S)-2-ethyloxan-4-yl]-4-(1-methylpyrazol-4-yl)-2-oxo-8-pyridin-3-yl-[1]benzofuro[3,2-d]pyrimidine-7-carbonitrile
CID 86573000
3-(1H-indazol-6-yl)-5-(1-methylpyrazol-4-yl)furo[3,2-b]pyridine
CID 118493269
6-(1-methylpyrazol-4-yl)-1H-1,5-naphthyridin-4-one
CID 139349136
5-(1-methylpyrazol-4-yl)-3-[3-(1H-pyrazol-4-yl)phenyl]furo[3,2-b]pyridine
CID 162669205

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 123560753) is 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 CC1CC(n2c(=O)nc(-c3cnn(C)c3)c3oc4ccc(-c5cnn(C)c5)nc4c32)CC(C)O1.
What is the InChIKey of 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 KIOKOKYISCAPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3/c1-13-7-17(8-14(2)33-13)31-22-21-19(6-5-18(27-21)15-9-25-29(3)11-15)34-23(22)20(28-24(31)32)16-10-26-30(4)12-16/h5-6,9-14,17H,7-8H2,1-4H3.
What are the key properties of 3-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 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-(2,6-dimethyloxan-4-yl)-6,12-bis(1-methylpyrazol-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 123560753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).