6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

C25H24N8O3 — CID 59535702

IUPAC6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCNc1ccc(-c2nc(=O)n(CC(=O)N3CCCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C25H24N8O3/c1-26-19-6-5-15(10-27-19)21-23-22(33(25(35)30-21)14-20(34)32-7-3-4-8-32)18-9-16(11-28-24(18)36-23)17-12-29-31(2)13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,26,27)
InChIKeyKUPHZKCGVZKSKF-UHFFFAOYSA-N
MW484.52 g/mol
LogP2.66
Rot. Bonds5

About 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one

6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 59535702) has the molecular formula C25H24N8O3 and a molecular weight of 484.52 g/mol. Its IUPAC name is 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 Name6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID59535702
Molecular FormulaC25H24N8O3
Molecular Weight484.52 g/mol
Exact Mass484.20
IUPAC Name6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
SMILESCNc1ccc(-c2nc(=O)n(CC(=O)N3CCCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C25H24N8O3/c1-26-19-6-5-15(10-27-19)21-23-22(33(25(35)30-21)14-20(34)32-7-3-4-8-32)18-9-16(11-28-24(18)36-23)17-12-29-31(2)13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,26,27)
InChIKeyKUPHZKCGVZKSKF-UHFFFAOYSA-N
XLogP2.66
TPSA123.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 59535702) is 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one is CNc1ccc(-c2nc(=O)n(CC(=O)N3CCCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 KUPHZKCGVZKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3/c1-26-19-6-5-15(10-27-19)21-23-22(33(25(35)30-21)14-20(34)32-7-3-4-8-32)18-9-16(11-28-24(18)36-23)17-12-29-31(2)13-17/h5-6,9-13H,3-4,7-8,14H2,1-2H3,(H,26,27).
What are the key properties of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one?
6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 484.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-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 59535702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).