4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid

C21H27N5O4 — CID 171787595

IUPAC4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid
SMILESCc1nc(N[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C21H27N5O4/c1-13-19(16-6-7-17-15(20(16)29)8-11-30-17)24-25-21(22-13)23-14-4-2-9-26(12-14)10-3-5-18(27)28/h6-7,14,29H,2-5,8-12H2,1H3,(H,27,28)(H,22,23,25)/t14-/m1/s1
InChIKeyBRPPVKWOIXXTBP-CQSZACIVSA-N
MW413.48 g/mol
LogP2.23
Rot. Bonds7

About 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid

4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid (PubChem CID 171787595) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid
PubChem CID171787595
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid
SMILESCc1nc(N[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2
InChIInChI=1S/C21H27N5O4/c1-13-19(16-6-7-17-15(20(16)29)8-11-30-17)24-25-21(22-13)23-14-4-2-9-26(12-14)10-3-5-18(27)28/h6-7,14,29H,2-5,8-12H2,1H3,(H,27,28)(H,22,23,25)/t14-/m1/s1
InChIKeyBRPPVKWOIXXTBP-CQSZACIVSA-N
XLogP2.23
TPSA120.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The IUPAC name of 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid (CID 171787595) is 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The canonical SMILES for 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid is Cc1nc(N[C@@H]2CCCN(CCCC(=O)O)C2)nnc1-c1ccc2c(c1O)CCO2.
What is the InChIKey of 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid?
The InChIKey is BRPPVKWOIXXTBP-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-13-19(16-6-7-17-15(20(16)29)8-11-30-17)24-25-21(22-13)23-14-4-2-9-26(12-14)10-3-5-18(27)28/h6-7,14,29H,2-5,8-12H2,1H3,(H,27,28)(H,22,23,25)/t14-/m1/s1.
What are the key properties of 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid?
4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid has a molecular weight of 413.48 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 171787595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).