6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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

C25H25N7O3 — CID 71681109

IUPAC6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1
InChIInChI=1S/C25H25N7O3/c1-26-17-5-6-20(27-13-17)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-15(11-28-24(19)35-23)16-12-29-31(2)14-16/h5-6,10-14,18,26H,3-4,7-9H2,1-2H3
InChIKeyNLSDACBTLSVVEY-UHFFFAOYSA-N
MW471.52 g/mol
LogP3.61
Rot. Bonds6

About 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 71681109) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 CID71681109
Molecular FormulaC25H25N7O3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1
InChIInChI=1S/C25H25N7O3/c1-26-17-5-6-20(27-13-17)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-15(11-28-24(19)35-23)16-12-29-31(2)14-16/h5-6,10-14,18,26H,3-4,7-9H2,1-2H3
InChIKeyNLSDACBTLSVVEY-UHFFFAOYSA-N
XLogP3.61
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 71681109) is 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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(CCC3CCCO3)c3c2oc2ncc(-c4cnn(C)c4)cc23)nc1.
What is the InChIKey of 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 NLSDACBTLSVVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-26-17-5-6-20(27-13-17)21-23-22(32(25(33)30-21)8-7-18-4-3-9-34-18)19-10-15(11-28-24(19)35-23)16-12-29-31(2)14-16/h5-6,10-14,18,26H,3-4,7-9H2,1-2H3.
What are the key properties of 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 471.52 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(methylamino)-2-pyridinyl]-12-(1-methylpyrazol-4-yl)-3-[2-(oxolan-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 71681109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).