[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C20H19BN6O3 — CID 140755500

IUPAC[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nncc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C20H19BN6O3/c1-12-8-16-15(19(22)28)6-3-7-27(16)18(12)20-25-17(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyYWBRAXOWCNKLTC-UHFFFAOYSA-N
MW402.22 g/mol
LogP0.49
Rot. Bonds6

About [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755500) has the molecular formula C20H19BN6O3 and a molecular weight of 402.22 g/mol. Its IUPAC name is [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755500
Molecular FormulaC20H19BN6O3
Molecular Weight402.22 g/mol
Exact Mass402.16
IUPAC Name[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nncc(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C20H19BN6O3/c1-12-8-16-15(19(22)28)6-3-7-27(16)18(12)20-25-17(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,25,26)
InChIKeyYWBRAXOWCNKLTC-UHFFFAOYSA-N
XLogP0.49
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755500) is [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(C(N)=O)cccn2c1-c1nncc(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is YWBRAXOWCNKLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN6O3/c1-12-8-16-15(19(22)28)6-3-7-27(16)18(12)20-25-17(11-24-26-20)23-10-13-4-2-5-14(9-13)21(29)30/h2-9,11,29-30H,10H2,1H3,(H2,22,28)(H,23,25,26).
What are the key properties of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 402.22 g/mol, XLogP of 0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).