4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide

C22H22N6O3 — CID 56573876

IUPAC4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccnc2ccnn12
InChIInChI=1S/C22H22N6O3/c1-22-11-8-20(30)27(22)16-6-3-2-5-15(16)21(31)26(22)14-4-7-19(29)25-18-9-12-23-17-10-13-24-28(17)18/h2-3,5-6,9-10,12-13H,4,7-8,11,14H2,1H3,(H,25,29)
InChIKeyJKQHOKAGZHYDHE-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.45
Rot. Bonds5

About 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide

4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide (PubChem CID 56573876) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide.

Molecular Properties

Compound Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide
PubChem CID56573876
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccnc2ccnn12
InChIInChI=1S/C22H22N6O3/c1-22-11-8-20(30)27(22)16-6-3-2-5-15(16)21(31)26(22)14-4-7-19(29)25-18-9-12-23-17-10-13-24-28(17)18/h2-3,5-6,9-10,12-13H,4,7-8,11,14H2,1H3,(H,25,29)
InChIKeyJKQHOKAGZHYDHE-UHFFFAOYSA-N
XLogP2.45
TPSA99.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide?
The IUPAC name of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide (CID 56573876) is 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide.
What is the SMILES notation for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide?
The canonical SMILES for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CCCC(=O)Nc1ccnc2ccnn12.
What is the InChIKey of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide?
The InChIKey is JKQHOKAGZHYDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-22-11-8-20(30)27(22)16-6-3-2-5-15(16)21(31)26(22)14-4-7-19(29)25-18-9-12-23-17-10-13-24-28(17)18/h2-3,5-6,9-10,12-13H,4,7-8,11,14H2,1H3,(H,25,29).
What are the key properties of 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide?
4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide has a molecular weight of 418.46 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-pyrazolo[1,5-a]pyrimidin-7-ylbutanamide is sourced from PubChem (CID 56573876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).