CID 89004727

C16H19BN2O5 — CID 89004727

IUPAC—
SMILES[B]c1cnc2c(c1)c(=O)c(C(=O)OCC)cn2C(COC)COC
InChIInChI=1S/C16H19BN2O5/c1-4-24-16(21)13-7-19(11(8-22-2)9-23-3)15-12(14(13)20)5-10(17)6-18-15/h5-7,11H,4,8-9H2,1-3H3
InChIKeyDYRIXUQFCHVJQN-UHFFFAOYSA-N
MW330.15 g/mol
LogP0.20
Rot. Bonds7

About CID 89004727

CID 89004727 (PubChem CID 89004727) has the molecular formula C16H19BN2O5 and a molecular weight of 330.15 g/mol.

Molecular Properties

Compound NameCID 89004727
PubChem CID89004727
Molecular FormulaC16H19BN2O5
Molecular Weight330.15 g/mol
Exact Mass330.14
IUPAC Name—
SMILES[B]c1cnc2c(c1)c(=O)c(C(=O)OCC)cn2C(COC)COC
InChIInChI=1S/C16H19BN2O5/c1-4-24-16(21)13-7-19(11(8-22-2)9-23-3)15-12(14(13)20)5-10(17)6-18-15/h5-7,11H,4,8-9H2,1-3H3
InChIKeyDYRIXUQFCHVJQN-UHFFFAOYSA-N
XLogP0.20
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 89004727 with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 58334580
ethyl 6-aminooxy-1-ethyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 90120654
(6-ethoxycarbonyl-8-ethyl-5-oxo-1,8-naphthyridin-3-yl)boronic acid
CID 140944007
[(4-acetylpiperazin-1-yl)-(3-ethoxycarbonyl-6-fluoro-4-oxo-1,8-naphthyridin-1-yl)methyl]-ethyl-dimethylazanium
CID 159209853
ethyl 6-bromo-1-(2-methoxyethyl)-4-oxo-1,7-naphthyridine-3-carboxylate
CID 87918822
ethyl 8-ethyl-3-methanidyl-5-oxopyrido[2,3-c]pyridazine-6-carboxylate;yttrium(3+)
CID 20794343
ethyl 1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-methylbutan-2-yl]-6-chloro-4-oxo-1,7-naphthyridine-3-carboxylate
CID 58334705
ethyl 6-bromo-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3,3-dimethylbutan-2-yl]-8-ethoxy-4-oxoquinoline-3-carboxylate
CID 58712678
ethyl 6-amino-1-ethyl-7-methoxy-4-oxo-1,8-naphthyridine-3-carboxylate
CID 13041126
ethyl 1-(1-hydroxybutan-2-yl)-6-methyl-4-oxoquinoline-3-carboxylate
CID 90894244
ethyl 1-[(2R)-1-hydroxybutan-2-yl]-6-methyl-4-oxoquinoline-3-carboxylate
CID 143904209
ethane;ethyl 7-methyl-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 143904109

Frequently Asked Questions

What is the IUPAC name of CID 89004727?
The IUPAC name of CID 89004727 (CID 89004727) is not available.
What is the SMILES notation for CID 89004727?
The canonical SMILES for CID 89004727 is [B]c1cnc2c(c1)c(=O)c(C(=O)OCC)cn2C(COC)COC.
What is the InChIKey of CID 89004727?
The InChIKey is DYRIXUQFCHVJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BN2O5/c1-4-24-16(21)13-7-19(11(8-22-2)9-23-3)15-12(14(13)20)5-10(17)6-18-15/h5-7,11H,4,8-9H2,1-3H3.
What are the key properties of CID 89004727?
CID 89004727 has a molecular weight of 330.15 g/mol, XLogP of 0.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89004727 is sourced from PubChem (CID 89004727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).