(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide

C24H26INO4 — CID 23958584

IUPAC(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C24H26INO4/c25-21-9-7-19(8-10-21)20-11-22(24(28)26-13-16-1-2-16)30-23(12-20)29-15-18-5-3-17(14-27)4-6-18/h3-11,16,20,23,27H,1-2,12-15H2,(H,26,28)/t20-,23+/m1/s1
InChIKeyQUJKBMVXJJSGII-OFNKIYASSA-N
MW519.38 g/mol
LogP4.24
Rot. Bonds8

About (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23958584) has the molecular formula C24H26INO4 and a molecular weight of 519.38 g/mol. Its IUPAC name is (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23958584
Molecular FormulaC24H26INO4
Molecular Weight519.38 g/mol
Exact Mass519.09
IUPAC Name(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C24H26INO4/c25-21-9-7-19(8-10-21)20-11-22(24(28)26-13-16-1-2-16)30-23(12-20)29-15-18-5-3-17(14-27)4-6-18/h3-11,16,20,23,27H,1-2,12-15H2,(H,26,28)/t20-,23+/m1/s1
InChIKeyQUJKBMVXJJSGII-OFNKIYASSA-N
XLogP4.24
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23958584) is (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCC1CC1)C1=C[C@@H](c2ccc(I)cc2)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QUJKBMVXJJSGII-OFNKIYASSA-N. The full InChI is InChI=1S/C24H26INO4/c25-21-9-7-19(8-10-21)20-11-22(24(28)26-13-16-1-2-16)30-23(12-20)29-15-18-5-3-17(14-27)4-6-18/h3-11,16,20,23,27H,1-2,12-15H2,(H,26,28)/t20-,23+/m1/s1.
What are the key properties of (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 519.38 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(cyclopropylmethyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).