2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride

C26H32Cl2N4O3 — CID 174497476

IUPAC2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccccc1C(=O)O.Cl.Cl
InChIInChI=1S/C26H30N4O3.2ClH/c1-15(2)12-22-21(14-28)23(18-10-8-17(13-27)9-11-18)24(16(3)29-22)30-25(31)19-6-4-5-7-20(19)26(32)33;;/h4-11,15H,12-14,27-28H2,1-3H3,(H,30,31)(H,32,33);2*1H
InChIKeyCQZAXXYPEYBSGM-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.97
Rot. Bonds8

About 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride

2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride (PubChem CID 174497476) has the molecular formula C26H32Cl2N4O3 and a molecular weight of 519.47 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
PubChem CID174497476
Molecular FormulaC26H32Cl2N4O3
Molecular Weight519.47 g/mol
Exact Mass518.19
IUPAC Name2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccccc1C(=O)O.Cl.Cl
InChIInChI=1S/C26H30N4O3.2ClH/c1-15(2)12-22-21(14-28)23(18-10-8-17(13-27)9-11-18)24(16(3)29-22)30-25(31)19-6-4-5-7-20(19)26(32)33;;/h4-11,15H,12-14,27-28H2,1-3H3,(H,30,31)(H,32,33);2*1H
InChIKeyCQZAXXYPEYBSGM-UHFFFAOYSA-N
XLogP4.97
TPSA131.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride?
The IUPAC name of 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride (CID 174497476) is 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride?
The canonical SMILES for 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1NC(=O)c1ccccc1C(=O)O.Cl.Cl.
What is the InChIKey of 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride?
The InChIKey is CQZAXXYPEYBSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3.2ClH/c1-15(2)12-22-21(14-28)23(18-10-8-17(13-27)9-11-18)24(16(3)29-22)30-25(31)19-6-4-5-7-20(19)26(32)33;;/h4-11,15H,12-14,27-28H2,1-3H3,(H,30,31)(H,32,33);2*1H.
What are the key properties of 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride?
2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride has a molecular weight of 519.47 g/mol, XLogP of 4.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]benzoic acid;dihydrochloride is sourced from PubChem (CID 174497476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).