CID 145384649

C20H19BN3O4 — CID 145384649

IUPAC—
SMILES[B]=C1CN1CCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H19BN3O4/c21-17-12-23(17)8-10-28-9-2-4-13-3-1-5-14-15(13)11-24(20(14)27)16-6-7-18(25)22-19(16)26/h1,3,5,16H,6-12H2,(H,22,25,26)
InChIKeyFBEHGOPZSIAQAG-UHFFFAOYSA-N
MW376.20 g/mol
LogP-0.57
Rot. Bonds5

About CID 145384649

CID 145384649 (PubChem CID 145384649) has the molecular formula C20H19BN3O4 and a molecular weight of 376.20 g/mol.

Molecular Properties

Compound NameCID 145384649
PubChem CID145384649
Molecular FormulaC20H19BN3O4
Molecular Weight376.20 g/mol
Exact Mass376.15
IUPAC Name—
SMILES[B]=C1CN1CCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C20H19BN3O4/c21-17-12-23(17)8-10-28-9-2-4-13-3-1-5-14-15(13)11-24(20(14)27)16-6-7-18(25)22-19(16)26/h1,3,5,16H,6-12H2,(H,22,25,26)
InChIKeyFBEHGOPZSIAQAG-UHFFFAOYSA-N
XLogP-0.57
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[7-[4-(2-aminoethoxy)but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882728
3-[7-(3-aminoprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292346
tert-butyl N-[2-[2-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 156735932
4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-3-ynoic acid
CID 167273690
3-[3-oxo-7-(5-piperazin-1-ylpent-1-ynyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175977009
3-[7-(8-hydroxyoct-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165166589
3-[7-(11-hydroxyundec-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171835945
3-[7-[5-(methylamino)pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166594196
3-[7-[4-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethylamino]but-1-ynyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 156882901
3-[7-(3,3-dimethylbut-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162486102
3-[7-(3-deuterioprop-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 175758337
3-[7-(9-morpholin-4-ylnon-1-ynyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 166593189

Frequently Asked Questions

What is the IUPAC name of CID 145384649?
The IUPAC name of CID 145384649 (CID 145384649) is not available.
What is the SMILES notation for CID 145384649?
The canonical SMILES for CID 145384649 is [B]=C1CN1CCOCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of CID 145384649?
The InChIKey is FBEHGOPZSIAQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN3O4/c21-17-12-23(17)8-10-28-9-2-4-13-3-1-5-14-15(13)11-24(20(14)27)16-6-7-18(25)22-19(16)26/h1,3,5,16H,6-12H2,(H,22,25,26).
What are the key properties of CID 145384649?
CID 145384649 has a molecular weight of 376.20 g/mol, XLogP of -0.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145384649 is sourced from PubChem (CID 145384649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).