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

C26H27N7O3 — CID 71680782

IUPAC6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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(CCC3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H27N7O3/c1-27-21-7-6-16(12-28-21)22-24-23(33(26(34)31-22)9-8-19-5-3-4-10-35-19)20-11-17(13-29-25(20)36-24)18-14-30-32(2)15-18/h6-7,11-15,19H,3-5,8-10H2,1-2H3,(H,27,28)
InChIKeyMVKIBLGTARYSKO-UHFFFAOYSA-N
MW485.55 g/mol
LogP4.00
Rot. Bonds6

About 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (PubChem CID 71680782) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
PubChem CID71680782
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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(CCC3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H27N7O3/c1-27-21-7-6-16(12-28-21)22-24-23(33(26(34)31-22)9-8-19-5-3-4-10-35-19)20-11-17(13-29-25(20)36-24)18-14-30-32(2)15-18/h6-7,11-15,19H,3-5,8-10H2,1-2H3,(H,27,28)
InChIKeyMVKIBLGTARYSKO-UHFFFAOYSA-N
XLogP4.00
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one (CID 71680782) is 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-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(CCC3CCCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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 MVKIBLGTARYSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-27-21-7-6-16(12-28-21)22-24-23(33(26(34)31-22)9-8-19-5-3-4-10-35-19)20-11-17(13-29-25(20)36-24)18-14-30-32(2)15-18/h6-7,11-15,19H,3-5,8-10H2,1-2H3,(H,27,28).
What are the key properties of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-2-yl)ethyl]-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-(oxan-2-yl)ethyl]-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 485.55 g/mol, XLogP of 4.00, 6 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-(oxan-2-yl)ethyl]-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 71680782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).