CID 142407042

C25H21B4N3O6 — CID 142407042

IUPAC—
SMILES[B]C1C([B])([B])C(=O)NC(=O)C1([B])N1Cc2c(OCc3ccc(CN4CCOCC4=O)cc3)cccc2C1=O
InChIInChI=1S/C25H21B4N3O6/c26-21-24(27,28)22(35)30-23(36)25(21,29)32-11-17-16(20(32)34)2-1-3-18(17)38-12-15-6-4-14(5-7-15)10-31-8-9-37-13-19(31)33/h1-7,21H,8-13H2,(H,30,35,36)
InChIKeyGVNWFNYDRCIQGP-UHFFFAOYSA-N
MW502.71 g/mol
LogP-0.49
Rot. Bonds6

About CID 142407042

CID 142407042 (PubChem CID 142407042) has the molecular formula C25H21B4N3O6 and a molecular weight of 502.71 g/mol.

Molecular Properties

Compound NameCID 142407042
PubChem CID142407042
Molecular FormulaC25H21B4N3O6
Molecular Weight502.71 g/mol
Exact Mass503.18
IUPAC Name—
SMILES[B]C1C([B])([B])C(=O)NC(=O)C1([B])N1Cc2c(OCc3ccc(CN4CCOCC4=O)cc3)cccc2C1=O
InChIInChI=1S/C25H21B4N3O6/c26-21-24(27,28)22(35)30-23(36)25(21,29)32-11-17-16(20(32)34)2-1-3-18(17)38-12-15-6-4-14(5-7-15)10-31-8-9-37-13-19(31)33/h1-7,21H,8-13H2,(H,30,35,36)
InChIKeyGVNWFNYDRCIQGP-UHFFFAOYSA-N
XLogP-0.49
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.71
LogP ≤ 5-0.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 142407175
CID 142407175
3-[3-oxo-7-[[4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 135262450
4-[[4-[[2-(4,5-dideuterio-6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one
CID 160611136
CID 144674106
CID 144674106
CID 144674132
CID 144674132
CID 142407172
CID 142407172
3-[7-[[3,5-dideuterio-4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902583
3-[7-[[4-[(3,3-dideuterio-5-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902584
CID 144673980
CID 144673980
4-[[4-[[6-deuterio-2-(6-methylidene-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]phenyl]methyl]morpholin-3-one
CID 160611064
3-[7-[dideuterio-[2-deuterio-4-[(3-oxomorpholin-4-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902682
3-[3-oxo-7-[[4-[(2,2,3-trideuterio-5-oxomorpholin-4-yl)methyl]phenyl]methoxy]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 140902677

Frequently Asked Questions

What is the IUPAC name of CID 142407042?
The IUPAC name of CID 142407042 (CID 142407042) is not available.
What is the SMILES notation for CID 142407042?
The canonical SMILES for CID 142407042 is [B]C1C([B])([B])C(=O)NC(=O)C1([B])N1Cc2c(OCc3ccc(CN4CCOCC4=O)cc3)cccc2C1=O.
What is the InChIKey of CID 142407042?
The InChIKey is GVNWFNYDRCIQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21B4N3O6/c26-21-24(27,28)22(35)30-23(36)25(21,29)32-11-17-16(20(32)34)2-1-3-18(17)38-12-15-6-4-14(5-7-15)10-31-8-9-37-13-19(31)33/h1-7,21H,8-13H2,(H,30,35,36).
What are the key properties of CID 142407042?
CID 142407042 has a molecular weight of 502.71 g/mol, XLogP of -0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 142407042 is sourced from PubChem (CID 142407042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).