N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide

C22H25N5O3 — CID 135424665

IUPACN-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide
SMILESCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H25N5O3/c1-26-9-11-27(12-10-26)14-15-13-16(7-8-19(15)28)23-21(29)20-22(30-2)25-18-6-4-3-5-17(18)24-20/h3-8,13,28H,9-12,14H2,1-2H3,(H,23,29)
InChIKeyLLQHWXQSCVXPAA-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.34
Rot. Bonds5

About N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide

N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide (PubChem CID 135424665) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide
PubChem CID135424665
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC NameN-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide
SMILESCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1
InChIInChI=1S/C22H25N5O3/c1-26-9-11-27(12-10-26)14-15-13-16(7-8-19(15)28)23-21(29)20-22(30-2)25-18-6-4-3-5-17(18)24-20/h3-8,13,28H,9-12,14H2,1-2H3,(H,23,29)
InChIKeyLLQHWXQSCVXPAA-UHFFFAOYSA-N
XLogP2.34
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide?
The IUPAC name of N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide (CID 135424665) is N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide.
What is the SMILES notation for N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide?
The canonical SMILES for N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide is COc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(C)CC2)c1.
What is the InChIKey of N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide?
The InChIKey is LLQHWXQSCVXPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26-9-11-27(12-10-26)14-15-13-16(7-8-19(15)28)23-21(29)20-22(30-2)25-18-6-4-3-5-17(18)24-20/h3-8,13,28H,9-12,14H2,1-2H3,(H,23,29).
What are the key properties of N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide?
N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide has a molecular weight of 407.47 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-methoxyquinoxaline-2-carboxamide is sourced from PubChem (CID 135424665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).