(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H29NO6 — CID 23760582

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1
InChIInChI=1S/C25H29NO6/c27-12-4-5-13-29-24-16-20(19-8-9-21-22(14-19)31-17-30-21)15-23(32-24)25(28)26-11-10-18-6-2-1-3-7-18/h1-3,6-9,14-15,20,24,27H,4-5,10-13,16-17H2,(H,26,28)/t20-,24+/m1/s1
InChIKeySDOXXRPVKSTMEJ-YKSBVNFPSA-N
MW439.51 g/mol
LogP3.28
Rot. Bonds10

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23760582) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23760582
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1
InChIInChI=1S/C25H29NO6/c27-12-4-5-13-29-24-16-20(19-8-9-21-22(14-19)31-17-30-21)15-23(32-24)25(28)26-11-10-18-6-2-1-3-7-18/h1-3,6-9,14-15,20,24,27H,4-5,10-13,16-17H2,(H,26,28)/t20-,24+/m1/s1
InChIKeySDOXXRPVKSTMEJ-YKSBVNFPSA-N
XLogP3.28
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-2-(4-hydroxybutoxy)-4-(4-iodophenyl)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23902826
4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4127964
(2S,4S)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 23818436
(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789428
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672145
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6667209
(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670365
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-benzyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669373
(2R,4R)-4-(1-acetylindol-3-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23930774
(2S,4S)-N-benzyl-2-(4-hydroxybutoxy)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6669383
(2S,4S)-2-(4-hydroxybutoxy)-N-[(4-iodophenyl)methyl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672029

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 23760582) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCCc1ccccc1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is SDOXXRPVKSTMEJ-YKSBVNFPSA-N. The full InChI is InChI=1S/C25H29NO6/c27-12-4-5-13-29-24-16-20(19-8-9-21-22(14-19)31-17-30-21)15-23(32-24)25(28)26-11-10-18-6-2-1-3-7-18/h1-3,6-9,14-15,20,24,27H,4-5,10-13,16-17H2,(H,26,28)/t20-,24+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 439.51 g/mol, XLogP of 3.28, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23760582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).