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

C30H41NO8 — CID 6668993

IUPAC(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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]1CCOCCOCCO
InChIInChI=1S/C30H41NO8/c1-3-37-30-22(13-15-35-17-18-36-16-14-32)24(25-20-38-26-12-8-7-11-23(26)28(25)33)19-27(39-30)29(34)31(2)21-9-5-4-6-10-21/h7-8,11-12,19-22,24,30,32H,3-6,9-10,13-18H2,1-2H3/t22-,24+,30-/m1/s1
InChIKeyCONPTTNNEJANGX-ROZHPIASSA-N
MW543.66 g/mol
LogP3.98
Rot. Bonds13

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

(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668993) has the molecular formula C30H41NO8 and a molecular weight of 543.66 g/mol. Its IUPAC name is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

Compound Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
PubChem CID6668993
Molecular FormulaC30H41NO8
Molecular Weight543.66 g/mol
Exact Mass543.28
IUPAC Name(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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]1CCOCCOCCO
InChIInChI=1S/C30H41NO8/c1-3-37-30-22(13-15-35-17-18-36-16-14-32)24(25-20-38-26-12-8-7-11-23(26)28(25)33)19-27(39-30)29(34)31(2)21-9-5-4-6-10-21/h7-8,11-12,19-22,24,30,32H,3-6,9-10,13-18H2,1-2H3/t22-,24+,30-/m1/s1
InChIKeyCONPTTNNEJANGX-ROZHPIASSA-N
XLogP3.98
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.66
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The IUPAC name of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668993) is (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.
What is the SMILES notation for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The canonical SMILES for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-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]1CCOCCOCCO.
What is the InChIKey of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
The InChIKey is CONPTTNNEJANGX-ROZHPIASSA-N. The full InChI is InChI=1S/C30H41NO8/c1-3-37-30-22(13-15-35-17-18-36-16-14-32)24(25-20-38-26-12-8-7-11-23(26)28(25)33)19-27(39-30)29(34)31(2)21-9-5-4-6-10-21/h7-8,11-12,19-22,24,30,32H,3-6,9-10,13-18H2,1-2H3/t22-,24+,30-/m1/s1.
What are the key properties of (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?
(2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-N-cyclohexyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).