methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate

C36H35Cl4N7O3 — CID 162510047

IUPACmethyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c(O)c(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c1
InChIInChI=1S/C36H35Cl4N7O3/c1-50-36(49)30(41)16-23-14-24(17-46(19-26-6-2-10-31(37)42-26)20-27-7-3-11-32(38)43-27)35(48)25(15-23)18-47(21-28-8-4-12-33(39)44-28)22-29-9-5-13-34(40)45-29/h2-15,30,48H,16-22,41H2,1H3
InChIKeyHIZJJDFUVAPJRK-UHFFFAOYSA-N
MW755.53 g/mol
LogP7.03
Rot. Bonds15

About methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate

methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate (PubChem CID 162510047) has the molecular formula C36H35Cl4N7O3 and a molecular weight of 755.53 g/mol. Its IUPAC name is methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate
PubChem CID162510047
Molecular FormulaC36H35Cl4N7O3
Molecular Weight755.53 g/mol
Exact Mass753.16
IUPAC Namemethyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate
SMILESCOC(=O)C(N)Cc1cc(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c(O)c(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c1
InChIInChI=1S/C36H35Cl4N7O3/c1-50-36(49)30(41)16-23-14-24(17-46(19-26-6-2-10-31(37)42-26)20-27-7-3-11-32(38)43-27)35(48)25(15-23)18-47(21-28-8-4-12-33(39)44-28)22-29-9-5-13-34(40)45-29/h2-15,30,48H,16-22,41H2,1H3
InChIKeyHIZJJDFUVAPJRK-UHFFFAOYSA-N
XLogP7.03
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.53
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate with MolForge

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Related Compounds

methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615
methyl (2S)-2-amino-3-(3-formylphenyl)propanoate
CID 123194061
2,6-bis[[bis[(6-methyl-2-pyridinyl)methyl]amino]methyl]-4-methoxyphenol
CID 102180291
methyl 2-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 68772138
methyl 2-amino-3-[2-[bis(2-chloroethyl)aminomethyl]phenyl]propanoate
CID 123870949
methyl (2S)-2-amino-3-(3-chloro-4-hydroxy-5-methylphenyl)propanoate;hydrochloride
CID 69314172
methyl 2-[(6-chloro-2-pyridinyl)methyl-propan-2-ylamino]acetate
CID 79047597
methyl 2-amino-3-(2-chloro-8-methylquinolin-3-yl)propanoate
CID 170883499
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl (2S)-2-amino-3-[4-[2-(2,6-dichlorophenyl)-2-oxoethyl]phenyl]propanoate
CID 157478198
methyl (2S)-2-amino-3-(4-amino-3-chloro-5-methylphenyl)propanoate
CID 171238397
methyl (2S)-2-amino-3-(5-hydroxy-3-pyridinyl)propanoate
CID 55252997

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate?
The IUPAC name of methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate (CID 162510047) is methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate is COC(=O)C(N)Cc1cc(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c(O)c(CN(Cc2cccc(Cl)n2)Cc2cccc(Cl)n2)c1.
What is the InChIKey of methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate?
The InChIKey is HIZJJDFUVAPJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35Cl4N7O3/c1-50-36(49)30(41)16-23-14-24(17-46(19-26-6-2-10-31(37)42-26)20-27-7-3-11-32(38)43-27)35(48)25(15-23)18-47(21-28-8-4-12-33(39)44-28)22-29-9-5-13-34(40)45-29/h2-15,30,48H,16-22,41H2,1H3.
What are the key properties of methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate?
methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate has a molecular weight of 755.53 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3,5-bis[[bis[(6-chloro-2-pyridinyl)methyl]amino]methyl]-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 162510047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).