6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

C32H36N8O3S — CID 171725748

IUPAC6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12
InChIInChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)/t22-/m0/s1
InChIKeyAFIUAFNDJVMGRR-QFIPXVFZSA-N
MW612.76 g/mol
LogP3.40
Rot. Bonds9

About 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one

6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (PubChem CID 171725748) has the molecular formula C32H36N8O3S and a molecular weight of 612.76 g/mol. Its IUPAC name is 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
PubChem CID171725748
Molecular FormulaC32H36N8O3S
Molecular Weight612.76 g/mol
Exact Mass612.26
IUPAC Name6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one
SMILESC[C@@H](CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12
InChIInChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)/t22-/m0/s1
InChIKeyAFIUAFNDJVMGRR-QFIPXVFZSA-N
XLogP3.40
TPSA127.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The IUPAC name of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one (CID 171725748) is 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one.
What is the SMILES notation for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The canonical SMILES for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is C[C@@H](CN1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cnc3c2)CC1)Nc1ncnc2c(-c3cccc(CN(C)C)c3)cccc12.
What is the InChIKey of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
The InChIKey is AFIUAFNDJVMGRR-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H36N8O3S/c1-22(19-39-12-14-40(15-13-39)44(42,43)25-10-11-28-29(17-25)33-18-30(41)37-28)36-32-27-9-5-8-26(31(27)34-21-35-32)24-7-4-6-23(16-24)20-38(2)3/h4-11,16-18,21-22H,12-15,19-20H2,1-3H3,(H,37,41)(H,34,35,36)/t22-/m0/s1.
What are the key properties of 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one?
6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one has a molecular weight of 612.76 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2S)-2-[[8-[3-[(dimethylamino)methyl]phenyl]quinazolin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-1H-quinoxalin-2-one is sourced from PubChem (CID 171725748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).