4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

C33H47N7O3S — CID 50908265

IUPAC4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(NS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H47N7O3S/c1-32(2,3)38-13-11-37(12-14-38)26-9-10-29(34-22-26)39-15-16-40(28-8-6-5-7-27(28)39)31(41)35-30-24-17-23-18-25(30)21-33(19-23,20-24)36-44(4,42)43/h5-10,22-25,30,36H,11-21H2,1-4H3,(H,35,41)
InChIKeyKRTDQSJDAZHANG-UHFFFAOYSA-N
MW621.85 g/mol
LogP4.17
Rot. Bonds5

About 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide

4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50908265) has the molecular formula C33H47N7O3S and a molecular weight of 621.85 g/mol. Its IUPAC name is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID50908265
Molecular FormulaC33H47N7O3S
Molecular Weight621.85 g/mol
Exact Mass621.35
IUPAC Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(NS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C33H47N7O3S/c1-32(2,3)38-13-11-37(12-14-38)26-9-10-29(34-22-26)39-15-16-40(28-8-6-5-7-27(28)39)31(41)35-30-24-17-23-18-25(30)21-33(19-23,20-24)36-44(4,42)43/h5-10,22-25,30,36H,11-21H2,1-4H3,(H,35,41)
InChIKeyKRTDQSJDAZHANG-UHFFFAOYSA-N
XLogP4.17
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.85
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50908265) is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(NS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is KRTDQSJDAZHANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3S/c1-32(2,3)38-13-11-37(12-14-38)26-9-10-29(34-22-26)39-15-16-40(28-8-6-5-7-27(28)39)31(41)35-30-24-17-23-18-25(30)21-33(19-23,20-24)36-44(4,42)43/h5-10,22-25,30,36H,11-21H2,1-4H3,(H,35,41).
What are the key properties of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 621.85 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamido)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50908265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).