8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

C24H27N7O3 — CID 70495563

IUPAC8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCC(=O)c1cc(N2CCN(C)CC2)ccc1Oc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIInChI=1S/C24H27N7O3/c1-14(32)18-12-16(31-10-8-29(2)9-11-31)5-7-19(18)34-24-26-13-15-4-6-17-21(23(25)33)28-30(3)22(17)20(15)27-24/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,25,33)
InChIKeyWRLNCTWQFUVDDV-UHFFFAOYSA-N
MW461.53 g/mol
LogP1.82
Rot. Bonds5

About 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide

8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (PubChem CID 70495563) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.

Molecular Properties

Compound Name8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
PubChem CID70495563
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Name8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
SMILESCC(=O)c1cc(N2CCN(C)CC2)ccc1Oc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2
InChIInChI=1S/C24H27N7O3/c1-14(32)18-12-16(31-10-8-29(2)9-11-31)5-7-19(18)34-24-26-13-15-4-6-17-21(23(25)33)28-30(3)22(17)20(15)27-24/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,25,33)
InChIKeyWRLNCTWQFUVDDV-UHFFFAOYSA-N
XLogP1.82
TPSA119.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The IUPAC name of 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide (CID 70495563) is 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide.
What is the SMILES notation for 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The canonical SMILES for 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is CC(=O)c1cc(N2CCN(C)CC2)ccc1Oc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CC2.
What is the InChIKey of 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
The InChIKey is WRLNCTWQFUVDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-14(32)18-12-16(31-10-8-29(2)9-11-31)5-7-19(18)34-24-26-13-15-4-6-17-21(23(25)33)28-30(3)22(17)20(15)27-24/h5,7,12-13H,4,6,8-11H2,1-3H3,(H2,25,33).
What are the key properties of 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide?
8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-acetyl-4-(4-methylpiperazin-1-yl)phenoxy]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide is sourced from PubChem (CID 70495563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).