(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C38H29ClN2O8 — CID 6669965

IUPAC(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C38H29ClN2O8/c1-21-14-26(11-13-31(21)41-37(45)27-12-10-25(39)17-29(27)38(41)46)40-36(44)33-15-24(30-20-47-32-5-3-2-4-28(32)35(30)43)16-34(49-33)48-19-23-8-6-22(18-42)7-9-23/h2-15,17,20,24,34,42H,16,18-19H2,1H3,(H,40,44)/t24-,34+/m0/s1
InChIKeyTUZOPZUZRLZDJN-YUYWZBKDSA-N
MW677.11 g/mol
LogP6.62
Rot. Bonds8

About (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669965) has the molecular formula C38H29ClN2O8 and a molecular weight of 677.11 g/mol. Its IUPAC name is (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669965
Molecular FormulaC38H29ClN2O8
Molecular Weight677.11 g/mol
Exact Mass676.16
IUPAC Name(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C38H29ClN2O8/c1-21-14-26(11-13-31(21)41-37(45)27-12-10-25(39)17-29(27)38(41)46)40-36(44)33-15-24(30-20-47-32-5-3-2-4-28(32)35(30)43)16-34(49-33)48-19-23-8-6-22(18-42)7-9-23/h2-15,17,20,24,34,42H,16,18-19H2,1H3,(H,40,44)/t24-,34+/m0/s1
InChIKeyTUZOPZUZRLZDJN-YUYWZBKDSA-N
XLogP6.62
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.11
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669965) is (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is Cc1cc(NC(=O)C2=C[C@H](c3coc4ccccc4c3=O)C[C@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is TUZOPZUZRLZDJN-YUYWZBKDSA-N. The full InChI is InChI=1S/C38H29ClN2O8/c1-21-14-26(11-13-31(21)41-37(45)27-12-10-25(39)17-29(27)38(41)46)40-36(44)33-15-24(30-20-47-32-5-3-2-4-28(32)35(30)43)16-34(49-33)48-19-23-8-6-22(18-42)7-9-23/h2-15,17,20,24,34,42H,16,18-19H2,1H3,(H,40,44)/t24-,34+/m0/s1.
What are the key properties of (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 677.11 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).