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

C25H33NO4 — CID 23789611

IUPAC(2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@H]2C=C(C(=O)NC3CCCCC3)O[C@@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C25H33NO4/c1-3-18-12-14-19(15-13-18)22-17-23(24(28)26-20-9-6-5-7-10-20)30-25(29-4-2)21(22)11-8-16-27/h1,12-15,17,20-22,25,27H,4-11,16H2,2H3,(H,26,28)/t21-,22+,25+/m0/s1
InChIKeyMADRPKHBPHIKPJ-SGIRGMQISA-N
MW411.54 g/mol
LogP3.87
Rot. Bonds8

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

(2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789611) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23789611
Molecular FormulaC25H33NO4
Molecular Weight411.54 g/mol
Exact Mass411.24
IUPAC Name(2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@H]2C=C(C(=O)NC3CCCCC3)O[C@@H](OCC)[C@H]2CCCO)cc1
InChIInChI=1S/C25H33NO4/c1-3-18-12-14-19(15-13-18)22-17-23(24(28)26-20-9-6-5-7-10-20)30-25(29-4-2)21(22)11-8-16-27/h1,12-15,17,20-22,25,27H,4-11,16H2,2H3,(H,26,28)/t21-,22+,25+/m0/s1
InChIKeyMADRPKHBPHIKPJ-SGIRGMQISA-N
XLogP3.87
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S)-4-(4-chlorophenyl)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902897
(2R,3R,4S)-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847036
(2R,3S,4S)-N-cyclobutyl-2-ethoxy-3-(3-hydroxypropyl)-4-(4-methoxyphenyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760624
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818468
[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23930963
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930923
(2S,3R,4R)-4-cyclohexyl-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986578
(2R,3R,4S)-4-tert-butyl-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847029
(2R,3S,4S)-N-cyclopropyl-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902905
(2S,3R,4R)-4-cyclobutyl-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23986573
[(2R,3S,4S)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847065
[(2S,3R,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23847135

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789611) is (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is C#Cc1ccc([C@H]2C=C(C(=O)NC3CCCCC3)O[C@@H](OCC)[C@H]2CCCO)cc1.
What is the InChIKey of (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is MADRPKHBPHIKPJ-SGIRGMQISA-N. The full InChI is InChI=1S/C25H33NO4/c1-3-18-12-14-19(15-13-18)22-17-23(24(28)26-20-9-6-5-7-10-20)30-25(29-4-2)21(22)11-8-16-27/h1,12-15,17,20-22,25,27H,4-11,16H2,2H3,(H,26,28)/t21-,22+,25+/m0/s1.
What are the key properties of (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 411.54 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).