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

C26H35NO4 — CID 23818468

IUPAC(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@H]2C=C(C(=O)N(C)C3CCCCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1
InChIInChI=1S/C26H35NO4/c1-4-19-13-15-20(16-14-19)23-18-24(25(29)27(3)21-10-7-6-8-11-21)31-26(30-5-2)22(23)12-9-17-28/h1,13-16,18,21-23,26,28H,5-12,17H2,2-3H3/t22-,23-,26-/m1/s1
InChIKeyCSTAVZYYQFDZQF-JQYIIUTOSA-N
MW425.57 g/mol
LogP4.21
Rot. Bonds8

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

(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23818468) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23818468
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESC#Cc1ccc([C@H]2C=C(C(=O)N(C)C3CCCCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1
InChIInChI=1S/C26H35NO4/c1-4-19-13-15-20(16-14-19)23-18-24(25(29)27(3)21-10-7-6-8-11-21)31-26(30-5-2)22(23)12-9-17-28/h1,13-16,18,21-23,26,28H,5-12,17H2,2-3H3/t22-,23-,26-/m1/s1
InChIKeyCSTAVZYYQFDZQF-JQYIIUTOSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23818468) is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is C#Cc1ccc([C@H]2C=C(C(=O)N(C)C3CCCCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1.
What is the InChIKey of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CSTAVZYYQFDZQF-JQYIIUTOSA-N. The full InChI is InChI=1S/C26H35NO4/c1-4-19-13-15-20(16-14-19)23-18-24(25(29)27(3)21-10-7-6-8-11-21)31-26(30-5-2)22(23)12-9-17-28/h1,13-16,18,21-23,26,28H,5-12,17H2,2-3H3/t22-,23-,26-/m1/s1.
What are the key properties of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 425.57 g/mol, XLogP of 4.21, 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-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23818468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).