methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride

C28H35Cl2N3O3 — CID 90664689

IUPACmethyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride
SMILESCOC(=O)c1ccccc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C28H33N3O3.2ClH/c1-17(2)14-25-23(16-29)27(20-12-10-18(3)11-13-20)22(19(4)30-25)15-26(32)31-24-9-7-6-8-21(24)28(33)34-5;;/h6-13,17H,14-16,29H2,1-5H3,(H,31,32);2*1H
InChIKeyUZXOSKXDNVNZOI-UHFFFAOYSA-N
MW532.51 g/mol
LogP5.83
Rot. Bonds8

About methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride

methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride (PubChem CID 90664689) has the molecular formula C28H35Cl2N3O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride
PubChem CID90664689
Molecular FormulaC28H35Cl2N3O3
Molecular Weight532.51 g/mol
Exact Mass531.21
IUPAC Namemethyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride
SMILESCOC(=O)c1ccccc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl
InChIInChI=1S/C28H33N3O3.2ClH/c1-17(2)14-25-23(16-29)27(20-12-10-18(3)11-13-20)22(19(4)30-25)15-26(32)31-24-9-7-6-8-21(24)28(33)34-5;;/h6-13,17H,14-16,29H2,1-5H3,(H,31,32);2*1H
InChIKeyUZXOSKXDNVNZOI-UHFFFAOYSA-N
XLogP5.83
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.51
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride?
The IUPAC name of methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride (CID 90664689) is methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride.
What is the SMILES notation for methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride?
The canonical SMILES for methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride is COC(=O)c1ccccc1NC(=O)Cc1c(C)nc(CC(C)C)c(CN)c1-c1ccc(C)cc1.Cl.Cl.
What is the InChIKey of methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride?
The InChIKey is UZXOSKXDNVNZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O3.2ClH/c1-17(2)14-25-23(16-29)27(20-12-10-18(3)11-13-20)22(19(4)30-25)15-26(32)31-24-9-7-6-8-21(24)28(33)34-5;;/h6-13,17H,14-16,29H2,1-5H3,(H,31,32);2*1H.
What are the key properties of methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride?
methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride has a molecular weight of 532.51 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate;dihydrochloride is sourced from PubChem (CID 90664689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).