bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol

C33H39N5O — CID 21478587

IUPACbis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol
SMILESCc1cccc(C(O)(c2cccc(C)c2)C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c1
InChIInChI=1S/C33H39N5O/c1-24-9-6-11-28(21-24)33(39,29-12-7-10-25(2)22-29)27-15-19-36(20-16-27)17-8-18-37-23-32-35-34-26(3)38(32)31-14-5-4-13-30(31)37/h4-7,9-14,21-22,27,39H,8,15-20,23H2,1-3H3
InChIKeyWPZOWZIIUQKNBD-UHFFFAOYSA-N
MW521.71 g/mol
LogP5.55
Rot. Bonds7

About bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol

bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol (PubChem CID 21478587) has the molecular formula C33H39N5O and a molecular weight of 521.71 g/mol. Its IUPAC name is bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Namebis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol
PubChem CID21478587
Molecular FormulaC33H39N5O
Molecular Weight521.71 g/mol
Exact Mass521.32
IUPAC Namebis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol
SMILESCc1cccc(C(O)(c2cccc(C)c2)C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c1
InChIInChI=1S/C33H39N5O/c1-24-9-6-11-28(21-24)33(39,29-12-7-10-25(2)22-29)27-15-19-36(20-16-27)17-8-18-37-23-32-35-34-26(3)38(32)31-14-5-4-13-30(31)37/h4-7,9-14,21-22,27,39H,8,15-20,23H2,1-3H3
InChIKeyWPZOWZIIUQKNBD-UHFFFAOYSA-N
XLogP5.55
TPSA57.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol?
The IUPAC name of bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol (CID 21478587) is bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol.
What is the SMILES notation for bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol?
The canonical SMILES for bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol is Cc1cccc(C(O)(c2cccc(C)c2)C2CCN(CCCN3Cc4nnc(C)n4-c4ccccc43)CC2)c1.
What is the InChIKey of bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol?
The InChIKey is WPZOWZIIUQKNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O/c1-24-9-6-11-28(21-24)33(39,29-12-7-10-25(2)22-29)27-15-19-36(20-16-27)17-8-18-37-23-32-35-34-26(3)38(32)31-14-5-4-13-30(31)37/h4-7,9-14,21-22,27,39H,8,15-20,23H2,1-3H3.
What are the key properties of bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol?
bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol has a molecular weight of 521.71 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl)-[1-[3-(1-methyl-4H-[1,2,4]triazolo[4,3-a]quinoxalin-5-yl)propyl]piperidin-4-yl]methanol is sourced from PubChem (CID 21478587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).