8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

C18H22N6O3 — CID 45141161

IUPAC8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1
InChIInChI=1S/C18H22N6O3/c1-10(25)24-7-5-12(6-8-24)20-18-19-9-11-3-4-13-15(17(26)27)22-23(2)16(13)14(11)21-18/h9,12H,3-8H2,1-2H3,(H,26,27)(H,19,20,21)
InChIKeyXUVPJLYHVXKWLS-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.10
Rot. Bonds3

About 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid

8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (PubChem CID 45141161) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
PubChem CID45141161
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC Name8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1
InChIInChI=1S/C18H22N6O3/c1-10(25)24-7-5-12(6-8-24)20-18-19-9-11-3-4-13-15(17(26)27)22-23(2)16(13)14(11)21-18/h9,12H,3-8H2,1-2H3,(H,26,27)(H,19,20,21)
InChIKeyXUVPJLYHVXKWLS-UHFFFAOYSA-N
XLogP1.10
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The IUPAC name of 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (CID 45141161) is 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.
What is the SMILES notation for 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The canonical SMILES for 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is CC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1.
What is the InChIKey of 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The InChIKey is XUVPJLYHVXKWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-10(25)24-7-5-12(6-8-24)20-18-19-9-11-3-4-13-15(17(26)27)22-23(2)16(13)14(11)21-18/h9,12H,3-8H2,1-2H3,(H,26,27)(H,19,20,21).
What are the key properties of 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid has a molecular weight of 370.41 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-acetylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 45141161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).