Skip to content

N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

C24H28BN5O6 — CID 158211221

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(N)nc2)C(=O)C1=O
InChIInChI=1S/C24H28BN5O6/c1-3-29-9-10-30(23(33)22(29)32)24(34)28-20(16-7-8-19(26)27-13-16)18(31)12-17-11-15-6-4-5-14(2)21(15)36-25(17)35/h4-8,13,17,20,35H,3,9-12H2,1-2H3,(H2,26,27)(H,28,34)/t17-,20?/m1/s1
InChIKeyUVLRHNFIAHCZRQ-DIAVIDTQSA-N
MW493.33 g/mol
LogP0.86
Rot. Bonds6

About N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide

N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (PubChem CID 158211221) has the molecular formula C24H28BN5O6 and a molecular weight of 493.33 g/mol. Its IUPAC name is N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
PubChem CID158211221
Molecular FormulaC24H28BN5O6
Molecular Weight493.33 g/mol
Exact Mass493.21
IUPAC NameN-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide
SMILESCCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(N)nc2)C(=O)C1=O
InChIInChI=1S/C24H28BN5O6/c1-3-29-9-10-30(23(33)22(29)32)24(34)28-20(16-7-8-19(26)27-13-16)18(31)12-17-11-15-6-4-5-14(2)21(15)36-25(17)35/h4-8,13,17,20,35H,3,9-12H2,1-2H3,(H2,26,27)(H,28,34)/t17-,20?/m1/s1
InChIKeyUVLRHNFIAHCZRQ-DIAVIDTQSA-N
XLogP0.86
TPSA155.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The IUPAC name of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide (CID 158211221) is N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide.
What is the SMILES notation for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The canonical SMILES for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is CCN1CCN(C(=O)NC(C(=O)C[C@H]2Cc3cccc(C)c3OB2O)c2ccc(N)nc2)C(=O)C1=O.
What is the InChIKey of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
The InChIKey is UVLRHNFIAHCZRQ-DIAVIDTQSA-N. The full InChI is InChI=1S/C24H28BN5O6/c1-3-29-9-10-30(23(33)22(29)32)24(34)28-20(16-7-8-19(26)27-13-16)18(31)12-17-11-15-6-4-5-14(2)21(15)36-25(17)35/h4-8,13,17,20,35H,3,9-12H2,1-2H3,(H2,26,27)(H,28,34)/t17-,20?/m1/s1.
What are the key properties of N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide?
N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide has a molecular weight of 493.33 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-amino-3-pyridinyl)-3-[(3R)-2-hydroxy-8-methyl-3,4-dihydro-1,2-benzoxaborinin-3-yl]-2-oxopropyl]-4-ethyl-2,3-dioxopiperazine-1-carboxamide is sourced from PubChem (CID 158211221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.