(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

C25H24N4O2 — CID 122622144

IUPAC(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESc1ccc([C@H]2CCc3nc4ccc(-c5ccnc(OC6CCOCC6)c5)nc4n32)cc1
InChIInChI=1S/C25H24N4O2/c1-2-4-17(5-3-1)22-8-9-23-27-21-7-6-20(28-25(21)29(22)23)18-10-13-26-24(16-18)31-19-11-14-30-15-12-19/h1-7,10,13,16,19,22H,8-9,11-12,14-15H2/t22-/m1/s1
InChIKeyKMPJLWGAXXHOSP-JOCHJYFZSA-N
MW412.49 g/mol
LogP4.59
Rot. Bonds4

About (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene

(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (PubChem CID 122622144) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.

Molecular Properties

Compound Name(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
PubChem CID122622144
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
SMILESc1ccc([C@H]2CCc3nc4ccc(-c5ccnc(OC6CCOCC6)c5)nc4n32)cc1
InChIInChI=1S/C25H24N4O2/c1-2-4-17(5-3-1)22-8-9-23-27-21-7-6-20(28-25(21)29(22)23)18-10-13-26-24(16-18)31-19-11-14-30-15-12-19/h1-7,10,13,16,19,22H,8-9,11-12,14-15H2/t22-/m1/s1
InChIKeyKMPJLWGAXXHOSP-JOCHJYFZSA-N
XLogP4.59
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The IUPAC name of (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene (CID 122622144) is (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene.
What is the SMILES notation for (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The canonical SMILES for (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is c1ccc([C@H]2CCc3nc4ccc(-c5ccnc(OC6CCOCC6)c5)nc4n32)cc1.
What is the InChIKey of (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
The InChIKey is KMPJLWGAXXHOSP-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-2-4-17(5-3-1)22-8-9-23-27-21-7-6-20(28-25(21)29(22)23)18-10-13-26-24(16-18)31-19-11-14-30-15-12-19/h1-7,10,13,16,19,22H,8-9,11-12,14-15H2/t22-/m1/s1.
What are the key properties of (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene?
(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene has a molecular weight of 412.49 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene is sourced from PubChem (CID 122622144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).