(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide

C23H25NO6 — CID 23986431

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCN(C)C(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C23H25NO6/c1-24(2)23(26)21-10-18(17-7-8-19-20(9-17)29-14-28-19)11-22(30-21)27-13-16-5-3-15(12-25)4-6-16/h3-10,18,22,25H,11-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyWAHDCTCVEVZJBA-GCJKJVERSA-N
MW411.45 g/mol
LogP2.93
Rot. Bonds6

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23986431) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID23986431
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCN(C)C(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1
InChIInChI=1S/C23H25NO6/c1-24(2)23(26)21-10-18(17-7-8-19-20(9-17)29-14-28-19)11-22(30-21)27-13-16-5-3-15(12-25)4-6-16/h3-10,18,22,25H,11-14H2,1-2H3/t18-,22+/m1/s1
InChIKeyWAHDCTCVEVZJBA-GCJKJVERSA-N
XLogP2.93
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23986431) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide is CN(C)C(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCc2ccc(CO)cc2)O1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WAHDCTCVEVZJBA-GCJKJVERSA-N. The full InChI is InChI=1S/C23H25NO6/c1-24(2)23(26)21-10-18(17-7-8-19-20(9-17)29-14-28-19)11-22(30-21)27-13-16-5-3-15(12-25)4-6-16/h3-10,18,22,25H,11-14H2,1-2H3/t18-,22+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 411.45 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 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-(hydroxymethyl)phenyl]methoxy]-N,N-dimethyl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23986431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).