[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride

C26H33ClN4O4 — CID 18444294

IUPAC[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride
SMILESCOc1ccc(-c2cccc(C(=O)N3C[C@@H](C)N(c4ccc(N)cc4)C[C@@H]3C)n2)cc1OC.Cl.O
InChIInChI=1S/C26H30N4O3.ClH.H2O/c1-17-16-30(18(2)15-29(17)21-11-9-20(27)10-12-21)26(31)23-7-5-6-22(28-23)19-8-13-24(32-3)25(14-19)33-4;;/h5-14,17-18H,15-16,27H2,1-4H3;1H;1H2/t17-,18+;;/m1../s1
InChIKeyRWOTYRPIIYKNHB-WCRQIBMVSA-N
MW501.03 g/mol
LogP3.68
Rot. Bonds5

About [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride

[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride (PubChem CID 18444294) has the molecular formula C26H33ClN4O4 and a molecular weight of 501.03 g/mol. Its IUPAC name is [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride.

Molecular Properties

Compound Name[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride
PubChem CID18444294
Molecular FormulaC26H33ClN4O4
Molecular Weight501.03 g/mol
Exact Mass500.22
IUPAC Name[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride
SMILESCOc1ccc(-c2cccc(C(=O)N3C[C@@H](C)N(c4ccc(N)cc4)C[C@@H]3C)n2)cc1OC.Cl.O
InChIInChI=1S/C26H30N4O3.ClH.H2O/c1-17-16-30(18(2)15-29(17)21-11-9-20(27)10-12-21)26(31)23-7-5-6-22(28-23)19-8-13-24(32-3)25(14-19)33-4;;/h5-14,17-18H,15-16,27H2,1-4H3;1H;1H2/t17-,18+;;/m1../s1
InChIKeyRWOTYRPIIYKNHB-WCRQIBMVSA-N
XLogP3.68
TPSA112.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride?
The IUPAC name of [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride (CID 18444294) is [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride.
What is the SMILES notation for [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride?
The canonical SMILES for [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride is COc1ccc(-c2cccc(C(=O)N3C[C@@H](C)N(c4ccc(N)cc4)C[C@@H]3C)n2)cc1OC.Cl.O.
What is the InChIKey of [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride?
The InChIKey is RWOTYRPIIYKNHB-WCRQIBMVSA-N. The full InChI is InChI=1S/C26H30N4O3.ClH.H2O/c1-17-16-30(18(2)15-29(17)21-11-9-20(27)10-12-21)26(31)23-7-5-6-22(28-23)19-8-13-24(32-3)25(14-19)33-4;;/h5-14,17-18H,15-16,27H2,1-4H3;1H;1H2/t17-,18+;;/m1../s1.
What are the key properties of [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride?
[(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride has a molecular weight of 501.03 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-4-(4-aminophenyl)-2,5-dimethylpiperazin-1-yl]-[6-(3,4-dimethoxyphenyl)-2-pyridinyl]methanone;hydrate;hydrochloride is sourced from PubChem (CID 18444294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).