1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride

C26H38Cl2N4O3 — CID 175245903

IUPAC1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)N1CCC(C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C26H36N4O3.2ClH/c1-16(2)12-23-22(15-28)25(19-6-4-18(14-27)5-7-19)21(17(3)29-23)13-24(31)30-10-8-20(9-11-30)26(32)33;;/h4-7,16,20H,8-15,27-28H2,1-3H3,(H,32,33);2*1H
InChIKeyHNHJGHBKQGNZJG-UHFFFAOYSA-N
MW525.52 g/mol
LogP3.88
Rot. Bonds8

About 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride

1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride (PubChem CID 175245903) has the molecular formula C26H38Cl2N4O3 and a molecular weight of 525.52 g/mol. Its IUPAC name is 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride
PubChem CID175245903
Molecular FormulaC26H38Cl2N4O3
Molecular Weight525.52 g/mol
Exact Mass524.23
IUPAC Name1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride
SMILESCc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)N1CCC(C(=O)O)CC1.Cl.Cl
InChIInChI=1S/C26H36N4O3.2ClH/c1-16(2)12-23-22(15-28)25(19-6-4-18(14-27)5-7-19)21(17(3)29-23)13-24(31)30-10-8-20(9-11-30)26(32)33;;/h4-7,16,20H,8-15,27-28H2,1-3H3,(H,32,33);2*1H
InChIKeyHNHJGHBKQGNZJG-UHFFFAOYSA-N
XLogP3.88
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.52
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride?
The IUPAC name of 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride (CID 175245903) is 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride.
What is the SMILES notation for 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride?
The canonical SMILES for 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride is Cc1nc(CC(C)C)c(CN)c(-c2ccc(CN)cc2)c1CC(=O)N1CCC(C(=O)O)CC1.Cl.Cl.
What is the InChIKey of 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride?
The InChIKey is HNHJGHBKQGNZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3.2ClH/c1-16(2)12-23-22(15-28)25(19-6-4-18(14-27)5-7-19)21(17(3)29-23)13-24(31)30-10-8-20(9-11-30)26(32)33;;/h4-7,16,20H,8-15,27-28H2,1-3H3,(H,32,33);2*1H.
What are the key properties of 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride?
1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride has a molecular weight of 525.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(aminomethyl)-4-[4-(aminomethyl)phenyl]-2-methyl-6-(2-methylpropyl)-3-pyridinyl]acetyl]piperidine-4-carboxylic acid;dihydrochloride is sourced from PubChem (CID 175245903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).