(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C42H33ClN2O6 — CID 6668786

IUPAC(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@@H](c3cccc4c3Cc3ccccc3-4)C[C@@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C42H33ClN2O6/c1-24-17-30(14-16-37(24)45-41(48)34-15-13-29(43)21-36(34)42(45)49)44-40(47)38-19-28(20-39(51-38)50-23-26-11-9-25(22-46)10-12-26)32-7-4-8-33-31-6-3-2-5-27(31)18-35(32)33/h2-17,19,21,28,39,46H,18,20,22-23H2,1H3,(H,44,47)/t28-,39+/m1/s1
InChIKeyGOCMVEOMKMELME-DJRZPZLQSA-N
MW697.19 g/mol
LogP8.08
Rot. Bonds8

About (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668786) has the molecular formula C42H33ClN2O6 and a molecular weight of 697.19 g/mol. Its IUPAC name is (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668786
Molecular FormulaC42H33ClN2O6
Molecular Weight697.19 g/mol
Exact Mass696.20
IUPAC Name(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCc1cc(NC(=O)C2=C[C@@H](c3cccc4c3Cc3ccccc3-4)C[C@@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O
InChIInChI=1S/C42H33ClN2O6/c1-24-17-30(14-16-37(24)45-41(48)34-15-13-29(43)21-36(34)42(45)49)44-40(47)38-19-28(20-39(51-38)50-23-26-11-9-25(22-46)10-12-26)32-7-4-8-33-31-6-3-2-5-27(31)18-35(32)33/h2-17,19,21,28,39,46H,18,20,22-23H2,1H3,(H,44,47)/t28-,39+/m1/s1
InChIKeyGOCMVEOMKMELME-DJRZPZLQSA-N
XLogP8.08
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.19
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668786) is (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is Cc1cc(NC(=O)C2=C[C@@H](c3cccc4c3Cc3ccccc3-4)C[C@@H](OCc3ccc(CO)cc3)O2)ccc1N1C(=O)c2ccc(Cl)cc2C1=O.
What is the InChIKey of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is GOCMVEOMKMELME-DJRZPZLQSA-N. The full InChI is InChI=1S/C42H33ClN2O6/c1-24-17-30(14-16-37(24)45-41(48)34-15-13-29(43)21-36(34)42(45)49)44-40(47)38-19-28(20-39(51-38)50-23-26-11-9-25(22-46)10-12-26)32-7-4-8-33-31-6-3-2-5-27(31)18-35(32)33/h2-17,19,21,28,39,46H,18,20,22-23H2,1H3,(H,44,47)/t28-,39+/m1/s1.
What are the key properties of (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 697.19 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[4-(5-chloro-1,3-dioxoisoindol-2-yl)-3-methylphenyl]-4-(9H-fluoren-1-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).