6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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 71680783

IUPAC6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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(CCC3CCOCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H27N7O3/c1-27-21-4-3-17(12-28-21)22-24-23(33(26(34)31-22)8-5-16-6-9-35-10-7-16)20-11-18(13-29-25(20)36-24)19-14-30-32(2)15-19/h3-4,11-16H,5-10H2,1-2H3,(H,27,28)
InChIKeyDGQCQEKWSKAFOT-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.86
Rot. Bonds6

About 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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-4-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 71680783) 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-4-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-4-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 CID71680783
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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(CCC3CCOCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1
InChIInChI=1S/C26H27N7O3/c1-27-21-4-3-17(12-28-21)22-24-23(33(26(34)31-22)8-5-16-6-9-35-10-7-16)20-11-18(13-29-25(20)36-24)19-14-30-32(2)15-19/h3-4,11-16H,5-10H2,1-2H3,(H,27,28)
InChIKeyDGQCQEKWSKAFOT-UHFFFAOYSA-N
XLogP3.86
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 ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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-4-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-4-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 71680783) is 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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-4-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-4-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(CCC3CCOCC3)c3c2oc2ncc(-c4cnn(C)c4)cc23)cn1.
What is the InChIKey of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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 DGQCQEKWSKAFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-27-21-4-3-17(12-28-21)22-24-23(33(26(34)31-22)8-5-16-6-9-35-10-7-16)20-11-18(13-29-25(20)36-24)19-14-30-32(2)15-19/h3-4,11-16H,5-10H2,1-2H3,(H,27,28).
What are the key properties of 6-[6-(methylamino)-3-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxan-4-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-4-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 3.86, 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-4-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 71680783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).