(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

C21H24BrN5O2 — CID 123149060

IUPAC(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cc(C)nc(OC)c3)C[C@@H]2C)cc1Br
InChIInChI=1S/C21H24BrN5O2/c1-13-8-16(9-20(24-13)29-5)25-21(28)27-12-14(2)26(11-15(27)3)17-6-7-19(23-4)18(22)10-17/h6-10,14-15H,11-12H2,1-3,5H3,(H,24,25,28)/t14-,15+/m0/s1
InChIKeyIMYLICCCJVDXGW-LSDHHAIUSA-N
MW458.36 g/mol
LogP4.84
Rot. Bonds3

About (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 123149060) has the molecular formula C21H24BrN5O2 and a molecular weight of 458.36 g/mol. Its IUPAC name is (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID123149060
Molecular FormulaC21H24BrN5O2
Molecular Weight458.36 g/mol
Exact Mass457.11
IUPAC Name(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide
SMILES[C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cc(C)nc(OC)c3)C[C@@H]2C)cc1Br
InChIInChI=1S/C21H24BrN5O2/c1-13-8-16(9-20(24-13)29-5)25-21(28)27-12-14(2)26(11-15(27)3)17-6-7-19(23-4)18(22)10-17/h6-10,14-15H,11-12H2,1-3,5H3,(H,24,25,28)/t14-,15+/m0/s1
InChIKeyIMYLICCCJVDXGW-LSDHHAIUSA-N
XLogP4.84
TPSA62.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide (CID 123149060) is (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is [C-]#[N+]c1ccc(N2C[C@@H](C)N(C(=O)Nc3cc(C)nc(OC)c3)C[C@@H]2C)cc1Br.
What is the InChIKey of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is IMYLICCCJVDXGW-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H24BrN5O2/c1-13-8-16(9-20(24-13)29-5)25-21(28)27-12-14(2)26(11-15(27)3)17-6-7-19(23-4)18(22)10-17/h6-10,14-15H,11-12H2,1-3,5H3,(H,24,25,28)/t14-,15+/m0/s1.
What are the key properties of (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 458.36 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-4-(3-bromo-4-isocyanophenyl)-N-(2-methoxy-6-methyl-4-pyridinyl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 123149060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).