(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

C29H39N3O5 — CID 174523621

IUPAC(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCOc1ccc(CCC[C@H](C(=O)N2CCN(c3ccccn3)C[C@H]2C)[C@@H]2OC(C)(C)OC2C=O)cc1
InChIInChI=1S/C29H39N3O5/c1-5-35-23-14-12-22(13-15-23)9-8-10-24(27-25(20-33)36-29(3,4)37-27)28(34)32-18-17-31(19-21(32)2)26-11-6-7-16-30-26/h6-7,11-16,20-21,24-25,27H,5,8-10,17-19H2,1-4H3/t21-,24+,25?,27+/m1/s1
InChIKeyJICBBFLYSDNDNE-RRKJICIJSA-N
MW509.65 g/mol
LogP3.88
Rot. Bonds10

About (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde

(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (PubChem CID 174523621) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
PubChem CID174523621
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Name(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
SMILESCCOc1ccc(CCC[C@H](C(=O)N2CCN(c3ccccn3)C[C@H]2C)[C@@H]2OC(C)(C)OC2C=O)cc1
InChIInChI=1S/C29H39N3O5/c1-5-35-23-14-12-22(13-15-23)9-8-10-24(27-25(20-33)36-29(3,4)37-27)28(34)32-18-17-31(19-21(32)2)26-11-6-7-16-30-26/h6-7,11-16,20-21,24-25,27H,5,8-10,17-19H2,1-4H3/t21-,24+,25?,27+/m1/s1
InChIKeyJICBBFLYSDNDNE-RRKJICIJSA-N
XLogP3.88
TPSA81.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[(2R)-4-(2-fluorophenyl)-2-methylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 67332716
2-[4-[(2R)-2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 67333985
2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
CID 77269420
2-(4-ethoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 52892178
2-hydroxy-6-(4-methoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)hexanal;N-methylhydroxylamine
CID 143006284
1-(4-ethoxyphenyl)-3-[(3R)-1-pyridin-2-ylpyrrolidin-3-yl]urea
CID 99713321
cyclohexyl-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682493
4-ethoxy-N-[(2R)-1-oxo-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]benzamide
CID 95100171
(5S)-5-[(2R)-5-(4-ethoxyphenyl)-1-[4-[methyl(propyl)amino]piperidin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 59432787
6-[(2S)-2-methyl-4-pyridin-2-ylpiperazine-1-carbonyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxylic acid
CID 118931388
(2R)-N-(4-ethoxyphenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9446065
(4-butylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 17217519

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde (CID 174523621) is (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is CCOc1ccc(CCC[C@H](C(=O)N2CCN(c3ccccn3)C[C@H]2C)[C@@H]2OC(C)(C)OC2C=O)cc1.
What is the InChIKey of (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
The InChIKey is JICBBFLYSDNDNE-RRKJICIJSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-5-35-23-14-12-22(13-15-23)9-8-10-24(27-25(20-33)36-29(3,4)37-27)28(34)32-18-17-31(19-21(32)2)26-11-6-7-16-30-26/h6-7,11-16,20-21,24-25,27H,5,8-10,17-19H2,1-4H3/t21-,24+,25?,27+/m1/s1.
What are the key properties of (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde?
(5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde has a molecular weight of 509.65 g/mol, XLogP of 3.88, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2S)-5-(4-ethoxyphenyl)-1-[(2R)-2-methyl-4-pyridin-2-ylpiperazin-1-yl]-1-oxopentan-2-yl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 174523621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).