5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione

C23H24N4O2 — CID 135659195

IUPAC5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(-c2c3c(nc4nc(N5CCCCC5)[nH]c(=O)c24)CCCC3=O)cc1
InChIInChI=1S/C23H24N4O2/c1-14-8-10-15(11-9-14)18-19-16(6-5-7-17(19)28)24-21-20(18)22(29)26-23(25-21)27-12-3-2-4-13-27/h8-11H,2-7,12-13H2,1H3,(H,24,25,26,29)
InChIKeyKRGSELZOBDYPKO-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.80
Rot. Bonds2

About 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione

5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione (PubChem CID 135659195) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione.

Molecular Properties

Compound Name5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
PubChem CID135659195
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione
SMILESCc1ccc(-c2c3c(nc4nc(N5CCCCC5)[nH]c(=O)c24)CCCC3=O)cc1
InChIInChI=1S/C23H24N4O2/c1-14-8-10-15(11-9-14)18-19-16(6-5-7-17(19)28)24-21-20(18)22(29)26-23(25-21)27-12-3-2-4-13-27/h8-11H,2-7,12-13H2,1H3,(H,24,25,26,29)
InChIKeyKRGSELZOBDYPKO-UHFFFAOYSA-N
XLogP3.80
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The IUPAC name of 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione (CID 135659195) is 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione.
What is the SMILES notation for 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The canonical SMILES for 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione is Cc1ccc(-c2c3c(nc4nc(N5CCCCC5)[nH]c(=O)c24)CCCC3=O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
The InChIKey is KRGSELZOBDYPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-14-8-10-15(11-9-14)18-19-16(6-5-7-17(19)28)24-21-20(18)22(29)26-23(25-21)27-12-3-2-4-13-27/h8-11H,2-7,12-13H2,1H3,(H,24,25,26,29).
What are the key properties of 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione?
5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione has a molecular weight of 388.47 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-2-piperidin-1-yl-3,7,8,9-tetrahydropyrimido[4,5-b]quinoline-4,6-dione is sourced from PubChem (CID 135659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).