methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride

C27H35Cl2N3O2S — CID 174497374

IUPACmethyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(SCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CN)cc2)c1.Cl.Cl
InChIInChI=1S/C27H33N3O2S.2ClH/c1-17(2)12-25-23(15-29)26(20-10-8-19(14-28)9-11-20)24(18(3)30-25)16-33-22-7-5-6-21(13-22)27(31)32-4;;/h5-11,13,17H,12,14-16,28-29H2,1-4H3;2*1H
InChIKeyKGGSZIWQXDSBLD-UHFFFAOYSA-N
MW536.57 g/mol
LogP6.10
Rot. Bonds9

About methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride

methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride (PubChem CID 174497374) has the molecular formula C27H35Cl2N3O2S and a molecular weight of 536.57 g/mol. Its IUPAC name is methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
PubChem CID174497374
Molecular FormulaC27H35Cl2N3O2S
Molecular Weight536.57 g/mol
Exact Mass535.18
IUPAC Namemethyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride
SMILESCOC(=O)c1cccc(SCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CN)cc2)c1.Cl.Cl
InChIInChI=1S/C27H33N3O2S.2ClH/c1-17(2)12-25-23(15-29)26(20-10-8-19(14-28)9-11-20)24(18(3)30-25)16-33-22-7-5-6-21(13-22)27(31)32-4;;/h5-11,13,17H,12,14-16,28-29H2,1-4H3;2*1H
InChIKeyKGGSZIWQXDSBLD-UHFFFAOYSA-N
XLogP6.10
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoic acid;dihydrochloride
CID 174497542
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
CID 69447894
methyl 4-[[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]methyl]benzoate;dihydrochloride
CID 174497480
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]propyl benzoate;dihydrochloride
CID 174497459
3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid
CID 174497406
[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]urea
CID 174512378
methyl 3-[[2-[4-[4-(aminomethyl)phenyl]-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoate
CID 174512494
4-N-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 174512400
2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]-N-cyclopropylacetamide
CID 174497412
4-[[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid
CID 174497425
2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
CID 174497476
[5-[(4-carbamoylphenyl)sulfanylmethyl]-6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-3-pyridinyl]methylcarbamic acid
CID 69448861

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride?
The IUPAC name of methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride (CID 174497374) is methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride.
What is the SMILES notation for methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride?
The canonical SMILES for methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride is COC(=O)c1cccc(SCc2c(C)nc(CC(C)C)c(CN)c2-c2ccc(CN)cc2)c1.Cl.Cl.
What is the InChIKey of methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride?
The InChIKey is KGGSZIWQXDSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S.2ClH/c1-17(2)12-25-23(15-29)26(20-10-8-19(14-28)9-11-20)24(18(3)30-25)16-33-22-7-5-6-21(13-22)27(31)32-4;;/h5-11,13,17H,12,14-16,28-29H2,1-4H3;2*1H.
What are the key properties of methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride?
methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride has a molecular weight of 536.57 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]methylsulfanyl]benzoate;dihydrochloride is sourced from PubChem (CID 174497374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).