3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one

C24H26N6O3 — CID 170241497

IUPAC3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)nnc2c1C
InChIInChI=1S/C24H26N6O3/c1-14-15(2)23-19(24(32)30(28-27-23)21-6-7-33-13-22(21)31)9-17(14)8-16-4-5-20(25-10-16)18-11-26-29(3)12-18/h4-5,9-12,21-22,31H,6-8,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyOJRHCNJTLNGAFW-VXKWHMMOSA-N
MW446.51 g/mol
LogP2.12
Rot. Bonds4

About 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one

3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 170241497) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
PubChem CID170241497
Molecular FormulaC24H26N6O3
Molecular Weight446.51 g/mol
Exact Mass446.21
IUPAC Name3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one
SMILESCc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)nnc2c1C
InChIInChI=1S/C24H26N6O3/c1-14-15(2)23-19(24(32)30(28-27-23)21-6-7-33-13-22(21)31)9-17(14)8-16-4-5-20(25-10-16)18-11-26-29(3)12-18/h4-5,9-12,21-22,31H,6-8,13H2,1-3H3/t21-,22-/m0/s1
InChIKeyOJRHCNJTLNGAFW-VXKWHMMOSA-N
XLogP2.12
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one (CID 170241497) is 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is Cc1c(Cc2ccc(-c3cnn(C)c3)nc2)cc2c(=O)n([C@H]3CCOC[C@@H]3O)nnc2c1C.
What is the InChIKey of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is OJRHCNJTLNGAFW-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-14-15(2)23-19(24(32)30(28-27-23)21-6-7-33-13-22(21)31)9-17(14)8-16-4-5-20(25-10-16)18-11-26-29(3)12-18/h4-5,9-12,21-22,31H,6-8,13H2,1-3H3/t21-,22-/m0/s1.
What are the key properties of 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one?
3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 446.51 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-3-hydroxyoxan-4-yl]-7,8-dimethyl-6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 170241497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).