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

C19H24N6O4 — CID 57444104

IUPAC8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1
InChIInChI=1S/C19H24N6O4/c1-3-29-19(28)25-8-6-12(7-9-25)21-18-20-10-11-4-5-13-15(17(26)27)23-24(2)16(13)14(11)22-18/h10,12H,3-9H2,1-2H3,(H,26,27)(H,20,21,22)
InChIKeyFHEORPOQKYIPKH-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.71
Rot. Bonds4

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

8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (PubChem CID 57444104) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.

Molecular Properties

Compound Name8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
PubChem CID57444104
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
SMILESCCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1
InChIInChI=1S/C19H24N6O4/c1-3-29-19(28)25-8-6-12(7-9-25)21-18-20-10-11-4-5-13-15(17(26)27)23-24(2)16(13)14(11)22-18/h10,12H,3-9H2,1-2H3,(H,26,27)(H,20,21,22)
InChIKeyFHEORPOQKYIPKH-UHFFFAOYSA-N
XLogP1.71
TPSA122.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The IUPAC name of 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid (CID 57444104) is 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid.
What is the SMILES notation for 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The canonical SMILES for 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is CCOC(=O)N1CCC(Nc2ncc3c(n2)-c2c(c(C(=O)O)nn2C)CC3)CC1.
What is the InChIKey of 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
The InChIKey is FHEORPOQKYIPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-3-29-19(28)25-8-6-12(7-9-25)21-18-20-10-11-4-5-13-15(17(26)27)23-24(2)16(13)14(11)22-18/h10,12H,3-9H2,1-2H3,(H,26,27)(H,20,21,22).
What are the key properties of 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid?
8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid has a molecular weight of 400.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-ethoxycarbonylpiperidin-4-yl)amino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid is sourced from PubChem (CID 57444104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).