2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide

C24H32N4O3S — CID 55661000

IUPAC2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C24H32N4O3S/c1-23-11-8-21(30)28(23)19-7-3-2-6-18(19)22(31)27(23)16-20(29)25-17-24(9-4-5-10-24)26-12-14-32-15-13-26/h2-3,6-7H,4-5,8-17H2,1H3,(H,25,29)
InChIKeyWNEXWKOHPGOGOE-UHFFFAOYSA-N
MW456.61 g/mol
LogP2.46
Rot. Bonds5

About 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide

2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide (PubChem CID 55661000) has the molecular formula C24H32N4O3S and a molecular weight of 456.61 g/mol. Its IUPAC name is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
PubChem CID55661000
Molecular FormulaC24H32N4O3S
Molecular Weight456.61 g/mol
Exact Mass456.22
IUPAC Name2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide
SMILESCC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCC1(N2CCSCC2)CCCC1
InChIInChI=1S/C24H32N4O3S/c1-23-11-8-21(30)28(23)19-7-3-2-6-18(19)22(31)27(23)16-20(29)25-17-24(9-4-5-10-24)26-12-14-32-15-13-26/h2-3,6-7H,4-5,8-17H2,1H3,(H,25,29)
InChIKeyWNEXWKOHPGOGOE-UHFFFAOYSA-N
XLogP2.46
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The IUPAC name of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide (CID 55661000) is 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide.
What is the SMILES notation for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The canonical SMILES for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide is CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCC1(N2CCSCC2)CCCC1.
What is the InChIKey of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
The InChIKey is WNEXWKOHPGOGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3S/c1-23-11-8-21(30)28(23)19-7-3-2-6-18(19)22(31)27(23)16-20(29)25-17-24(9-4-5-10-24)26-12-14-32-15-13-26/h2-3,6-7H,4-5,8-17H2,1H3,(H,25,29).
What are the key properties of 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide?
2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide has a molecular weight of 456.61 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazolin-4-yl)-N-[(1-thiomorpholin-4-ylcyclopentyl)methyl]acetamide is sourced from PubChem (CID 55661000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).