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

C27H35NO6 — CID 6668190

IUPAC(2S,3S,4R)-N-cyclohexyl-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)C2CCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO
InChIInChI=1S/C27H35NO6/c1-3-32-27-19(13-9-15-29)21(22-17-33-23-14-8-7-12-20(23)25(22)30)16-24(34-27)26(31)28(2)18-10-5-4-6-11-18/h7-8,12,14,16-19,21,27,29H,3-6,9-11,13,15H2,1-2H3/t19-,21+,27-/m0/s1
InChIKeyWFNGRUMMVOHUNL-FCDUAZGNSA-N
MW469.58 g/mol
LogP4.33
Rot. Bonds8

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

(2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668190) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668190
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Name(2S,3S,4R)-N-cyclohexyl-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)C2CCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO
InChIInChI=1S/C27H35NO6/c1-3-32-27-19(13-9-15-29)21(22-17-33-23-14-8-7-12-20(23)25(22)30)16-24(34-27)26(31)28(2)18-10-5-4-6-11-18/h7-8,12,14,16-19,21,27,29H,3-6,9-11,13,15H2,1-2H3/t19-,21+,27-/m0/s1
InChIKeyWFNGRUMMVOHUNL-FCDUAZGNSA-N
XLogP4.33
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668190) is (2S,3S,4R)-N-cyclohexyl-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,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2S,3S,4R)-N-cyclohexyl-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)C2CCCCC2)=C[C@@H](c2coc3ccccc3c2=O)[C@@H]1CCCO.
What is the InChIKey of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is WFNGRUMMVOHUNL-FCDUAZGNSA-N. The full InChI is InChI=1S/C27H35NO6/c1-3-32-27-19(13-9-15-29)21(22-17-33-23-14-8-7-12-20(23)25(22)30)16-24(34-27)26(31)28(2)18-10-5-4-6-11-18/h7-8,12,14,16-19,21,27,29H,3-6,9-11,13,15H2,1-2H3/t19-,21+,27-/m0/s1.
What are the key properties of (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 469.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-N-cyclohexyl-2-ethoxy-3-(3-hydroxypropyl)-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).