(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C25H33NO8 — CID 6669402

IUPAC(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C25H33NO8/c1-5-32-25-16(10-8-12-27)18(19-15-33-20-11-7-6-9-17(20)23(19)28)13-21(34-25)24(29)26(2)14-22(30-3)31-4/h6-7,9,11,13,15-16,18,22,25,27H,5,8,10,12,14H2,1-4H3/t16-,18-,25+/m1/s1
InChIKeyCWSXUEQXVZCCOE-UAYVVIHISA-N
MW475.54 g/mol
LogP2.62
Rot. Bonds11

About (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6669402) has the molecular formula C25H33NO8 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6669402
Molecular FormulaC25H33NO8
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
SMILESCCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@H]1CCCO
InChIInChI=1S/C25H33NO8/c1-5-32-25-16(10-8-12-27)18(19-15-33-20-11-7-6-9-17(20)23(19)28)13-21(34-25)24(29)26(2)14-22(30-3)31-4/h6-7,9,11,13,15-16,18,22,25,27H,5,8,10,12,14H2,1-4H3/t16-,18-,25+/m1/s1
InChIKeyCWSXUEQXVZCCOE-UAYVVIHISA-N
XLogP2.62
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6669402) is (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@H]1OC(C(=O)N(C)CC(OC)OC)=C[C@@H](c2coc3ccccc3c2=O)[C@H]1CCCO.
What is the InChIKey of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CWSXUEQXVZCCOE-UAYVVIHISA-N. The full InChI is InChI=1S/C25H33NO8/c1-5-32-25-16(10-8-12-27)18(19-15-33-20-11-7-6-9-17(20)23(19)28)13-21(34-25)24(29)26(2)14-22(30-3)31-4/h6-7,9,11,13,15-16,18,22,25,27H,5,8,10,12,14H2,1-4H3/t16-,18-,25+/m1/s1.
What are the key properties of (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 475.54 g/mol, XLogP of 2.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-N-(2,2-dimethoxyethyl)-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6669402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).