4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one

C32H46N4O5 — CID 6668746

IUPAC4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C32H46N4O5/c1-4-40-32-26(14-11-21-37)27(29-23(2)33(3)36(31(29)39)25-12-7-5-8-13-25)22-28(41-32)30(38)35-19-15-24(16-20-35)34-17-9-6-10-18-34/h5,7-8,12-13,22,24,26-27,32,37H,4,6,9-11,14-21H2,1-3H3/t26-,27+,32-/m0/s1
InChIKeyFPBJZROEMMEORO-XKVZAPNPSA-N
MW566.74 g/mol
LogP3.71
Rot. Bonds9

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

4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (PubChem CID 6668746) has the molecular formula C32H46N4O5 and a molecular weight of 566.74 g/mol. Its IUPAC name is 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
PubChem CID6668746
Molecular FormulaC32H46N4O5
Molecular Weight566.74 g/mol
Exact Mass566.35
IUPAC Name4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
SMILESCCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO
InChIInChI=1S/C32H46N4O5/c1-4-40-32-26(14-11-21-37)27(29-23(2)33(3)36(31(29)39)25-12-7-5-8-13-25)22-28(41-32)30(38)35-19-15-24(16-20-35)34-17-9-6-10-18-34/h5,7-8,12-13,22,24,26-27,32,37H,4,6,9-11,14-21H2,1-3H3/t26-,27+,32-/m0/s1
InChIKeyFPBJZROEMMEORO-XKVZAPNPSA-N
XLogP3.71
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.74
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[(2R,3R,4S)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6671193
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 6671523
8-[(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carbonyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 6671513
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
[(2S,3S,4R)-2-ethoxy-4-(4-ethynylphenyl)-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23930963
(2S,3R,4R)-N-(2-bicyclo[2.2.1]heptanyl)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 6670884
3-[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]chromen-4-one
CID 6668718
[(2R,3R,4S)-2-ethoxy-3-(3-hydroxypropyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 6668205
[(2S,3S,4R)-4-(1-benzothiophen-3-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23789666
N-cyclohexyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-methyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 4175367
(2S,3S,4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 6671674
N-benzyl-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-6-carboxamide
CID 4175815

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The IUPAC name of 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one (CID 6668746) is 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one.
What is the SMILES notation for 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The canonical SMILES for 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is CCO[C@H]1OC(C(=O)N2CCC(N3CCCCC3)CC2)=C[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)[C@@H]1CCCO.
What is the InChIKey of 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
The InChIKey is FPBJZROEMMEORO-XKVZAPNPSA-N. The full InChI is InChI=1S/C32H46N4O5/c1-4-40-32-26(14-11-21-37)27(29-23(2)33(3)36(31(29)39)25-12-7-5-8-13-25)22-28(41-32)30(38)35-19-15-24(16-20-35)34-17-9-6-10-18-34/h5,7-8,12-13,22,24,26-27,32,37H,4,6,9-11,14-21H2,1-3H3/t26-,27+,32-/m0/s1.
What are the key properties of 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one?
4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one has a molecular weight of 566.74 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4R)-2-ethoxy-3-(3-hydroxypropyl)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 6668746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).