methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate

C32H37Cl2N3O4 — CID 54500507

IUPACmethyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(C#CCOCCCCCCN(Cc2ccccc2)CC(O)c2cc(Cl)c(N)c(Cl)c2)c1
InChIInChI=1S/C32H37Cl2N3O4/c1-40-31(39)17-26-16-25(20-36-21-26)12-9-15-41-14-8-3-2-7-13-37(22-24-10-5-4-6-11-24)23-30(38)27-18-28(33)32(35)29(34)19-27/h4-6,10-11,16,18-21,30,38H,2-3,7-8,13-15,17,22-23,35H2,1H3
InChIKeyYCBUVBHEXZEGEW-UHFFFAOYSA-N
MW598.57 g/mol
LogP5.85
Rot. Bonds15

About methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate

methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate (PubChem CID 54500507) has the molecular formula C32H37Cl2N3O4 and a molecular weight of 598.57 g/mol. Its IUPAC name is methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate
PubChem CID54500507
Molecular FormulaC32H37Cl2N3O4
Molecular Weight598.57 g/mol
Exact Mass597.22
IUPAC Namemethyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate
SMILESCOC(=O)Cc1cncc(C#CCOCCCCCCN(Cc2ccccc2)CC(O)c2cc(Cl)c(N)c(Cl)c2)c1
InChIInChI=1S/C32H37Cl2N3O4/c1-40-31(39)17-26-16-25(20-36-21-26)12-9-15-41-14-8-3-2-7-13-37(22-24-10-5-4-6-11-24)23-30(38)27-18-28(33)32(35)29(34)19-27/h4-6,10-11,16,18-21,30,38H,2-3,7-8,13-15,17,22-23,35H2,1H3
InChIKeyYCBUVBHEXZEGEW-UHFFFAOYSA-N
XLogP5.85
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.57
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate (CID 54500507) is methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate is COC(=O)Cc1cncc(C#CCOCCCCCCN(Cc2ccccc2)CC(O)c2cc(Cl)c(N)c(Cl)c2)c1.
What is the InChIKey of methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate?
The InChIKey is YCBUVBHEXZEGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N3O4/c1-40-31(39)17-26-16-25(20-36-21-26)12-9-15-41-14-8-3-2-7-13-37(22-24-10-5-4-6-11-24)23-30(38)27-18-28(33)32(35)29(34)19-27/h4-6,10-11,16,18-21,30,38H,2-3,7-8,13-15,17,22-23,35H2,1H3.
What are the key properties of methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate?
methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate has a molecular weight of 598.57 g/mol, XLogP of 5.85, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-[6-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]-benzylamino]hexoxy]prop-1-ynyl]-3-pyridinyl]acetate is sourced from PubChem (CID 54500507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).