2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride

C25H35Cl2N5O4 — CID 69445192

IUPAC2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1.Cl.Cl
InChIInChI=1S/C25H33N5O4.2ClH/c1-15(2)11-20-19(12-26)23(18-7-5-16(3)6-8-18)24(17(4)27-20)28-25(34)30-10-9-29(14-22(32)33)21(31)13-30;;/h5-8,15H,9-14,26H2,1-4H3,(H,28,34)(H,32,33);2*1H
InChIKeyYUDMNBSVUICBTN-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride

2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride (PubChem CID 69445192) has the molecular formula C25H35Cl2N5O4 and a molecular weight of 540.49 g/mol. Its IUPAC name is 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride.

Molecular Properties

Compound Name2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
PubChem CID69445192
Molecular FormulaC25H35Cl2N5O4
Molecular Weight540.49 g/mol
Exact Mass539.21
IUPAC Name2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1.Cl.Cl
InChIInChI=1S/C25H33N5O4.2ClH/c1-15(2)11-20-19(12-26)23(18-7-5-16(3)6-8-18)24(17(4)27-20)28-25(34)30-10-9-29(14-22(32)33)21(31)13-30;;/h5-8,15H,9-14,26H2,1-4H3,(H,28,34)(H,32,33);2*1H
InChIKeyYUDMNBSVUICBTN-UHFFFAOYSA-N
XLogP3.63
TPSA128.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The IUPAC name of 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride (CID 69445192) is 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride.
What is the SMILES notation for 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The canonical SMILES for 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2NC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1.Cl.Cl.
What is the InChIKey of 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
The InChIKey is YUDMNBSVUICBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O4.2ClH/c1-15(2)11-20-19(12-26)23(18-7-5-16(3)6-8-18)24(17(4)27-20)28-25(34)30-10-9-29(14-22(32)33)21(31)13-30;;/h5-8,15H,9-14,26H2,1-4H3,(H,28,34)(H,32,33);2*1H.
What are the key properties of 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride?
2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride has a molecular weight of 540.49 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]carbamoyl]-2-oxopiperazin-1-yl]acetic acid;dihydrochloride is sourced from PubChem (CID 69445192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).