12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione

C19H16N6O2 — CID 175699766

IUPAC12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione
SMILES[2H]N1C(c2ccncc2)C=C2NC3=C(CN(Cc4cccnc4)C3=O)C(=O)N21
InChIInChI=1S/C19H16N6O2/c26-18-14-11-24(10-12-2-1-5-21-9-12)19(27)17(14)22-16-8-15(23-25(16)18)13-3-6-20-7-4-13/h1-9,15,22-23H,10-11H2/i/hD
InChIKeyRVTGGQXSBXNMMV-DYCDLGHISA-N
MW361.38 g/mol
LogP0.61
Rot. Bonds3

About 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione

12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione (PubChem CID 175699766) has the molecular formula C19H16N6O2 and a molecular weight of 361.38 g/mol. Its IUPAC name is 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione.

Molecular Properties

Compound Name12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione
PubChem CID175699766
Molecular FormulaC19H16N6O2
Molecular Weight361.38 g/mol
Exact Mass361.14
IUPAC Name12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione
SMILES[2H]N1C(c2ccncc2)C=C2NC3=C(CN(Cc4cccnc4)C3=O)C(=O)N21
InChIInChI=1S/C19H16N6O2/c26-18-14-11-24(10-12-2-1-5-21-9-12)19(27)17(14)22-16-8-15(23-25(16)18)13-3-6-20-7-4-13/h1-9,15,22-23H,10-11H2/i/hD
InChIKeyRVTGGQXSBXNMMV-DYCDLGHISA-N
XLogP0.61
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione?
The IUPAC name of 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione (CID 175699766) is 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione.
What is the SMILES notation for 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione?
The canonical SMILES for 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione is [2H]N1C(c2ccncc2)C=C2NC3=C(CN(Cc4cccnc4)C3=O)C(=O)N21.
What is the InChIKey of 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione?
The InChIKey is RVTGGQXSBXNMMV-DYCDLGHISA-N. The full InChI is InChI=1S/C19H16N6O2/c26-18-14-11-24(10-12-2-1-5-21-9-12)19(27)17(14)22-16-8-15(23-25(16)18)13-3-6-20-7-4-13/h1-9,15,22-23H,10-11H2/i/hD.
What are the key properties of 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione?
12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione has a molecular weight of 361.38 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-deuterio-11-pyridin-4-yl-5-(pyridin-3-ylmethyl)-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9-diene-2,6-dione is sourced from PubChem (CID 175699766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).