4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C29H41N3O8 — CID 6671028

IUPAC4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C29H41N3O8/c1-4-39-29-23(10-14-36-18-19-38-17-13-33)24(20-25(40-29)27(34)31-11-15-37-16-12-31)26-21(2)30(3)32(28(26)35)22-8-6-5-7-9-22/h5-9,20,23-24,29,33H,4,10-19H2,1-3H3/t23-,24-,29+/m1/s1
InChIKeyFMVMLZQBVRMQLF-CWHUZLPRSA-N
MW559.66 g/mol
LogP1.74
Rot. Bonds13

About 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 6671028) has the molecular formula C29H41N3O8 and a molecular weight of 559.66 g/mol. Its IUPAC name is 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID6671028
Molecular FormulaC29H41N3O8
Molecular Weight559.66 g/mol
Exact Mass559.29
IUPAC Name4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO
InChIInChI=1S/C29H41N3O8/c1-4-39-29-23(10-14-36-18-19-38-17-13-33)24(20-25(40-29)27(34)31-11-15-37-16-12-31)26-21(2)30(3)32(28(26)35)22-8-6-5-7-9-22/h5-9,20,23-24,29,33H,4,10-19H2,1-3H3/t23-,24-,29+/m1/s1
InChIKeyFMVMLZQBVRMQLF-CWHUZLPRSA-N
XLogP1.74
TPSA113.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.66
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 6671028) is 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCO[C@H]1OC(C(=O)N2CCOCC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@H]1CCOCCOCCO.
What is the InChIKey of 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is FMVMLZQBVRMQLF-CWHUZLPRSA-N. The full InChI is InChI=1S/C29H41N3O8/c1-4-39-29-23(10-14-36-18-19-38-17-13-33)24(20-25(40-29)27(34)31-11-15-37-16-12-31)26-21(2)30(3)32(28(26)35)22-8-6-5-7-9-22/h5-9,20,23-24,29,33H,4,10-19H2,1-3H3/t23-,24-,29+/m1/s1.
What are the key properties of 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 559.66 g/mol, XLogP of 1.74, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R,4R)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6671028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).