(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

C24H34INO4 — CID 23930891

IUPAC(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(I)cc2)[C@H]1CCCO
InChIInChI=1S/C24H34INO4/c1-3-29-24-20(10-7-15-27)21(17-11-13-18(25)14-12-17)16-22(30-24)23(28)26(2)19-8-5-4-6-9-19/h11-14,16,19-21,24,27H,3-10,15H2,1-2H3/t20-,21-,24-/m1/s1
InChIKeyTXTDMQSPAWQMAJ-PQNGQFLHSA-N
MW527.44 g/mol
LogP4.83
Rot. Bonds8

About (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930891) has the molecular formula C24H34INO4 and a molecular weight of 527.44 g/mol. Its IUPAC name is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23930891
Molecular FormulaC24H34INO4
Molecular Weight527.44 g/mol
Exact Mass527.15
IUPAC Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(I)cc2)[C@H]1CCCO
InChIInChI=1S/C24H34INO4/c1-3-29-24-20(10-7-15-27)21(17-11-13-18(25)14-12-17)16-22(30-24)23(28)26(2)19-8-5-4-6-9-19/h11-14,16,19-21,24,27H,3-10,15H2,1-2H3/t20-,21-,24-/m1/s1
InChIKeyTXTDMQSPAWQMAJ-PQNGQFLHSA-N
XLogP4.83
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
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 (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930891) is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)N(C)C2CCCCC2)=C[C@H](c2ccc(I)cc2)[C@H]1CCCO.
What is the InChIKey of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is TXTDMQSPAWQMAJ-PQNGQFLHSA-N. The full InChI is InChI=1S/C24H34INO4/c1-3-29-24-20(10-7-15-27)21(17-11-13-18(25)14-12-17)16-22(30-24)23(28)26(2)19-8-5-4-6-9-19/h11-14,16,19-21,24,27H,3-10,15H2,1-2H3/t20-,21-,24-/m1/s1.
What are the key properties of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 527.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-iodophenyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).