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

C24H22N6O3 — CID 71681111

IUPAC12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIInChI=1S/C24H22N6O3/c1-29-14-17(13-27-29)16-11-19-21-22(33-23(19)26-12-16)20(15-4-7-25-8-5-15)28-24(31)30(21)9-6-18-3-2-10-32-18/h4-5,7-8,11-14,18H,2-3,6,9-10H2,1H3
InChIKeyJKZAHWOFWBFJNL-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.57
Rot. Bonds5

About 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 71681111) has the molecular formula C24H22N6O3 and a molecular weight of 442.48 g/mol. Its IUPAC name is 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.

Molecular Properties

Compound Name12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID71681111
Molecular FormulaC24H22N6O3
Molecular Weight442.48 g/mol
Exact Mass442.18
IUPAC Name12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1
InChIInChI=1S/C24H22N6O3/c1-29-14-17(13-27-29)16-11-19-21-22(33-23(19)26-12-16)20(15-4-7-25-8-5-15)28-24(31)30(21)9-6-18-3-2-10-32-18/h4-5,7-8,11-14,18H,2-3,6,9-10H2,1H3
InChIKeyJKZAHWOFWBFJNL-UHFFFAOYSA-N
XLogP3.57
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-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 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The IUPAC name of 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 71681111) is 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one.
What is the SMILES notation for 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The canonical SMILES for 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is Cn1cc(-c2cnc3oc4c(-c5ccncc5)nc(=O)n(CCC5CCCO5)c4c3c2)cn1.
What is the InChIKey of 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
The InChIKey is JKZAHWOFWBFJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O3/c1-29-14-17(13-27-29)16-11-19-21-22(33-23(19)26-12-16)20(15-4-7-25-8-5-15)28-24(31)30(21)9-6-18-3-2-10-32-18/h4-5,7-8,11-14,18H,2-3,6,9-10H2,1H3.
What are the key properties of 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one has a molecular weight of 442.48 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-2-yl)ethyl]-6-pyridin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is sourced from PubChem (CID 71681111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).