ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride

C26H30ClN3O4 — CID 139911484

IUPACethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCNC2)cc1.Cl
InChIInChI=1S/C26H29N3O4.ClH/c1-2-32-26(30)25(21-7-9-23(10-8-21)33-24-11-12-27-17-24)15-18-3-5-20-6-4-19(16-28-29-31)14-22(20)13-18;/h3-10,13-14,16,24-25,27,29,31H,2,11-12,15,17H2,1H3;1H/t24-,25-;/m0./s1
InChIKeyDNIZETMZFNCDSW-DKIIUIKKSA-N
MW484.00 g/mol
LogP4.20
Rot. Bonds9

About ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride

ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride (PubChem CID 139911484) has the molecular formula C26H30ClN3O4 and a molecular weight of 484.00 g/mol. Its IUPAC name is ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
PubChem CID139911484
Molecular FormulaC26H30ClN3O4
Molecular Weight484.00 g/mol
Exact Mass483.19
IUPAC Nameethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride
SMILESCCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCNC2)cc1.Cl
InChIInChI=1S/C26H29N3O4.ClH/c1-2-32-26(30)25(21-7-9-23(10-8-21)33-24-11-12-27-17-24)15-18-3-5-20-6-4-19(16-28-29-31)14-22(20)13-18;/h3-10,13-14,16,24-25,27,29,31H,2,11-12,15,17H2,1H3;1H/t24-,25-;/m0./s1
InChIKeyDNIZETMZFNCDSW-DKIIUIKKSA-N
XLogP4.20
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?
The IUPAC name of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride (CID 139911484) is ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride.
What is the SMILES notation for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?
The canonical SMILES for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride is CCOC(=O)[C@@H](Cc1ccc2ccc(C=NNO)cc2c1)c1ccc(O[C@H]2CCNC2)cc1.Cl.
What is the InChIKey of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?
The InChIKey is DNIZETMZFNCDSW-DKIIUIKKSA-N. The full InChI is InChI=1S/C26H29N3O4.ClH/c1-2-32-26(30)25(21-7-9-23(10-8-21)33-24-11-12-27-17-24)15-18-3-5-20-6-4-19(16-28-29-31)14-22(20)13-18;/h3-10,13-14,16,24-25,27,29,31H,2,11-12,15,17H2,1H3;1H/t24-,25-;/m0./s1.
What are the key properties of ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride?
ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride has a molecular weight of 484.00 g/mol, XLogP of 4.20, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[7-[(hydroxyhydrazinylidene)methyl]naphthalen-2-yl]-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate;hydrochloride is sourced from PubChem (CID 139911484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).