6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one

C20H29N5O3 — CID 176690371

IUPAC6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one
SMILESCCN1CCC[C@@H](Nc2nnc(C3C(C)=CC4=C(CCO4)C3O)n(C)c2=O)C1
InChIInChI=1S/C20H29N5O3/c1-4-25-8-5-6-13(11-25)21-18-20(27)24(3)19(23-22-18)16-12(2)10-15-14(17(16)26)7-9-28-15/h10,13,16-17,26H,4-9,11H2,1-3H3,(H,21,22)/t13-,16?,17?/m1/s1
InChIKeyCZDCZHSAKBKWBR-NVPAJSRCSA-N
MW387.48 g/mol
LogP1.15
Rot. Bonds4

About 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one

6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one (PubChem CID 176690371) has the molecular formula C20H29N5O3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one.

Molecular Properties

Compound Name6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one
PubChem CID176690371
Molecular FormulaC20H29N5O3
Molecular Weight387.48 g/mol
Exact Mass387.23
IUPAC Name6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one
SMILESCCN1CCC[C@@H](Nc2nnc(C3C(C)=CC4=C(CCO4)C3O)n(C)c2=O)C1
InChIInChI=1S/C20H29N5O3/c1-4-25-8-5-6-13(11-25)21-18-20(27)24(3)19(23-22-18)16-12(2)10-15-14(17(16)26)7-9-28-15/h10,13,16-17,26H,4-9,11H2,1-3H3,(H,21,22)/t13-,16?,17?/m1/s1
InChIKeyCZDCZHSAKBKWBR-NVPAJSRCSA-N
XLogP1.15
TPSA92.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one?
The IUPAC name of 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one (CID 176690371) is 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one.
What is the SMILES notation for 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one?
The canonical SMILES for 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one is CCN1CCC[C@@H](Nc2nnc(C3C(C)=CC4=C(CCO4)C3O)n(C)c2=O)C1.
What is the InChIKey of 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one?
The InChIKey is CZDCZHSAKBKWBR-NVPAJSRCSA-N. The full InChI is InChI=1S/C20H29N5O3/c1-4-25-8-5-6-13(11-25)21-18-20(27)24(3)19(23-22-18)16-12(2)10-15-14(17(16)26)7-9-28-15/h10,13,16-17,26H,4-9,11H2,1-3H3,(H,21,22)/t13-,16?,17?/m1/s1.
What are the key properties of 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one?
6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one has a molecular weight of 387.48 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R)-1-ethylpiperidin-3-yl]amino]-3-(4-hydroxy-6-methyl-2,3,4,5-tetrahydro-1-benzofuran-5-yl)-4-methyl-1,2,4-triazin-5-one is sourced from PubChem (CID 176690371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).