4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

C33H43N7O5S — CID 50908033

IUPAC4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCONC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIInChI=1S/C33H43N7O5S/c1-45-36-31(41)33-18-22-16-23(19-33)30(24(17-22)20-33)35-32(42)40-15-14-39(27-4-2-3-5-28(27)40)29-9-6-25(21-34-29)37-10-12-38(13-11-37)46(43,44)26-7-8-26/h2-6,9,21-24,26,30H,7-8,10-20H2,1H3,(H,35,42)(H,36,41)
InChIKeyOPLQSNBBJNOQAA-UHFFFAOYSA-N
MW649.82 g/mol
LogP3.24
Rot. Bonds7

About 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50908033) has the molecular formula C33H43N7O5S and a molecular weight of 649.82 g/mol. Its IUPAC name is 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID50908033
Molecular FormulaC33H43N7O5S
Molecular Weight649.82 g/mol
Exact Mass649.30
IUPAC Name4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCONC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2
InChIInChI=1S/C33H43N7O5S/c1-45-36-31(41)33-18-22-16-23(19-33)30(24(17-22)20-33)35-32(42)40-15-14-39(27-4-2-3-5-28(27)40)29-9-6-25(21-34-29)37-10-12-38(13-11-37)46(43,44)26-7-8-26/h2-6,9,21-24,26,30H,7-8,10-20H2,1H3,(H,35,42)(H,36,41)
InChIKeyOPLQSNBBJNOQAA-UHFFFAOYSA-N
XLogP3.24
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.82
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50908033) is 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is CONC(=O)C12CC3CC(C1)C(NC(=O)N1CCN(c4ccc(N5CCN(S(=O)(=O)C6CC6)CC5)cn4)c4ccccc41)C(C3)C2.
What is the InChIKey of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is OPLQSNBBJNOQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O5S/c1-45-36-31(41)33-18-22-16-23(19-33)30(24(17-22)20-33)35-32(42)40-15-14-39(27-4-2-3-5-28(27)40)29-9-6-25(21-34-29)37-10-12-38(13-11-37)46(43,44)26-7-8-26/h2-6,9,21-24,26,30H,7-8,10-20H2,1H3,(H,35,42)(H,36,41).
What are the key properties of 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 649.82 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyclopropylsulfonylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methoxycarbamoyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50908033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).