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

C34H49N7O3S — CID 50907811

IUPAC4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(CNS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C34H49N7O3S/c1-33(2,3)39-13-11-38(12-14-39)27-9-10-30(35-22-27)40-15-16-41(29-8-6-5-7-28(29)40)32(42)37-31-25-17-24-18-26(31)21-34(19-24,20-25)23-36-45(4,43)44/h5-10,22,24-26,31,36H,11-21,23H2,1-4H3,(H,37,42)
InChIKeyGZPFBJIGOZQAQZ-UHFFFAOYSA-N
MW635.88 g/mol
LogP4.41
Rot. Bonds6

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

4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (PubChem CID 50907811) has the molecular formula C34H49N7O3S and a molecular weight of 635.88 g/mol. Its IUPAC name is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.

Molecular Properties

Compound Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
PubChem CID50907811
Molecular FormulaC34H49N7O3S
Molecular Weight635.88 g/mol
Exact Mass635.36
IUPAC Name4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide
SMILESCC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(CNS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1
InChIInChI=1S/C34H49N7O3S/c1-33(2,3)39-13-11-38(12-14-39)27-9-10-30(35-22-27)40-15-16-41(29-8-6-5-7-28(29)40)32(42)37-31-25-17-24-18-26(31)21-34(19-24,20-25)23-36-45(4,43)44/h5-10,22,24-26,31,36H,11-21,23H2,1-4H3,(H,37,42)
InChIKeyGZPFBJIGOZQAQZ-UHFFFAOYSA-N
XLogP4.41
TPSA101.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.88
LogP ≤ 54.41
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-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The IUPAC name of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide (CID 50907811) is 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide.
What is the SMILES notation for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The canonical SMILES for 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is CC(C)(C)N1CCN(c2ccc(N3CCN(C(=O)NC4C5CC6CC4CC(CNS(C)(=O)=O)(C6)C5)c4ccccc43)nc2)CC1.
What is the InChIKey of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
The InChIKey is GZPFBJIGOZQAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N7O3S/c1-33(2,3)39-13-11-38(12-14-39)27-9-10-30(35-22-27)40-15-16-41(29-8-6-5-7-28(29)40)32(42)37-31-25-17-24-18-26(31)21-34(19-24,20-25)23-36-45(4,43)44/h5-10,22,24-26,31,36H,11-21,23H2,1-4H3,(H,37,42).
What are the key properties of 4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide?
4-[5-(4-tert-butylpiperazin-1-yl)-2-pyridinyl]-N-[5-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide has a molecular weight of 635.88 g/mol, XLogP of 4.41, 6 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-(methanesulfonamidomethyl)-2-adamantyl]-2,3-dihydroquinoxaline-1-carboxamide is sourced from PubChem (CID 50907811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).