(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

C21H27NO7 — CID 6670365

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C21H27NO7/c23-5-6-25-7-8-26-20-11-16(15-3-4-17-18(9-15)28-13-27-17)10-19(29-20)21(24)22-12-14-1-2-14/h3-4,9-10,14,16,20,23H,1-2,5-8,11-13H2,(H,22,24)/t16-,20+/m1/s1
InChIKeyZRFHDLFHFIMFKP-UZLBHIALSA-N
MW405.45 g/mol
LogP1.68
Rot. Bonds10

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6670365) has the molecular formula C21H27NO7 and a molecular weight of 405.45 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6670365
Molecular FormulaC21H27NO7
Molecular Weight405.45 g/mol
Exact Mass405.18
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
SMILESO=C(NCC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCOCCO)O1
InChIInChI=1S/C21H27NO7/c23-5-6-25-7-8-26-20-11-16(15-3-4-17-18(9-15)28-13-27-17)10-19(29-20)21(24)22-12-14-1-2-14/h3-4,9-10,14,16,20,23H,1-2,5-8,11-13H2,(H,22,24)/t16-,20+/m1/s1
InChIKeyZRFHDLFHFIMFKP-UZLBHIALSA-N
XLogP1.68
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-4-(1,3-benzodioxol-5-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4080092
4-(1,3-benzodioxol-5-yl)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 3325431
4-(1,3-benzodioxol-5-yl)-N-benzyl-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 3658083
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-N-(2-phenylethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23760582
4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 4127964
(2R,4R)-4-(1,3-benzodioxol-5-yl)-N-(4-hydroxyphenyl)-2-(3-hydroxypropoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6672145
(2R,4R)-4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789428
(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
(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
2-[2-(2-hydroxyethoxy)ethoxy]-N-(2-methoxyethyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-carboxamide
CID 4649119
(4R)-4-(1,3-benzodioxol-5-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 163969431
(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

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 6670365) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is O=C(NCC1CC1)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCOCCO)O1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is ZRFHDLFHFIMFKP-UZLBHIALSA-N. The full InChI is InChI=1S/C21H27NO7/c23-5-6-25-7-8-26-20-11-16(15-3-4-17-18(9-15)28-13-27-17)10-19(29-20)21(24)22-12-14-1-2-14/h3-4,9-10,14,16,20,23H,1-2,5-8,11-13H2,(H,22,24)/t16-,20+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 405.45 g/mol, XLogP of 1.68, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6670365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).