(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

C25H31NO4 — CID 58817252

IUPAC(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(C)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H31NO4/c1-3-29-25-21(10-7-15-27)22(20-8-5-4-6-9-20)16-23(30-25)24(28)26-17-19-13-11-18(2)12-14-19/h4-6,8-9,11-14,16,21-22,25,27H,3,7,10,15,17H2,1-2H3,(H,26,28)/t21-,22+,25+/m1/s1
InChIKeyQMACLQKAKQKVQI-SLSDLSHTSA-N
MW409.53 g/mol
LogP4.06
Rot. Bonds9

About (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 58817252) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID58817252
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)NCc2ccc(C)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO
InChIInChI=1S/C25H31NO4/c1-3-29-25-21(10-7-15-27)22(20-8-5-4-6-9-20)16-23(30-25)24(28)26-17-19-13-11-18(2)12-14-19/h4-6,8-9,11-14,16,21-22,25,27H,3,7,10,15,17H2,1-2H3,(H,26,28)/t21-,22+,25+/m1/s1
InChIKeyQMACLQKAKQKVQI-SLSDLSHTSA-N
XLogP4.06
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R,4R)-N-benzyl-4-(4-chlorophenyl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847145
(2S,3R,4R)-N-(1,3-benzodioxol-5-ylmethyl)-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672051
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N,4-diphenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930993
(2S,3R,4R)-4-(1-benzothiophen-3-yl)-N-benzyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789697
(2S,3S,4R)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760663
(2R,4S)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 58817258
(2R,3R,4S)-2-ethoxy-4-(4-fluorophenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930886
(2R,3R,4S)-N-cyclopentyl-2-ethoxy-3-(3-hydroxypropyl)-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23847036
(2S,3R,4R)-N-benzyl-4-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23958707
(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671767
(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760665
(2R,3S,4S)-4-(1-acetylindol-3-yl)-2-ethoxy-N-[(4-fluorophenyl)methyl]-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668856

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 58817252) is (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)NCc2ccc(C)cc2)=C[C@@H](c2ccccc2)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is QMACLQKAKQKVQI-SLSDLSHTSA-N. The full InChI is InChI=1S/C25H31NO4/c1-3-29-25-21(10-7-15-27)22(20-8-5-4-6-9-20)16-23(30-25)24(28)26-17-19-13-11-18(2)12-14-19/h4-6,8-9,11-14,16,21-22,25,27H,3,7,10,15,17H2,1-2H3,(H,26,28)/t21-,22+,25+/m1/s1.
What are the key properties of (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-ethoxy-3-(3-hydroxypropyl)-N-[(4-methylphenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 58817252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).