N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

C24H24N4O4 — CID 42217344

IUPACN-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)C1=CC[C@@H](NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)C=C1
InChIInChI=1S/C24H24N4O4/c1-15(29)17-9-11-18(12-10-17)25-21(30)20-13-19-22(26(2)24(32)27(3)23(19)31)28(20)14-16-7-5-4-6-8-16/h4-11,13,18H,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyIZTXFFFGPOBRFX-SFHVURJKSA-N
MW432.48 g/mol
LogP1.66
Rot. Bonds5

About N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide

N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (PubChem CID 42217344) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
PubChem CID42217344
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC NameN-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide
SMILESCC(=O)C1=CC[C@@H](NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)C=C1
InChIInChI=1S/C24H24N4O4/c1-15(29)17-9-11-18(12-10-17)25-21(30)20-13-19-22(26(2)24(32)27(3)23(19)31)28(20)14-16-7-5-4-6-8-16/h4-11,13,18H,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1
InChIKeyIZTXFFFGPOBRFX-SFHVURJKSA-N
XLogP1.66
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

8-((S)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24750278
8-((R)-3-amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24749924
2-[4-(tert-butylcarbamoyl)anilino]-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
CID 137349435
2-[[6-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-fluorobenzonitrile;hydrochloride
CID 56661747
N-cyclohexyl-1,9-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 852301
N-cyclohexyl-N,1-dimethyl-4-oxo-1,4-dihydropyrido[1,2-a]pyrrolo[2,3-d]pyrimidine-2-carboxamide
CID 4523316
3-Methyl-7-(3-methylbut-2-enyl)-1-phenacyl-8-piperazin-1-ylpurine-2,6-dione
CID 22029935
8-(3-Amino-piperidin-1-yl)-3-methyl-7-(3-methyl-but-2-enyl)-1-(2-oxo-2-phenyl-ethyl)-3,7-dihydro-purine-2,6-dione
CID 24750044
N-(1-amino-1,2-dioxoheptan-3-yl)-2-(4-phenylimidazol-1-yl)pyridine-3-carboxamide
CID 25157065
1-(4-(3-Aminoazetidine-1-carbonyl)-5-(2-fluoro-4-iodophenylamino)-1-methyl-1h-pyrrol-2-yl)ethanone
CID 25187538
6-((1R,2S)-2-Aminocyclohexylamino)-4-(m-tolylamino)-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53251953
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57391803

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide (CID 42217344) is N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is CC(=O)C1=CC[C@@H](NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2Cc2ccccc2)C=C1.
What is the InChIKey of N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is IZTXFFFGPOBRFX-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-15(29)17-9-11-18(12-10-17)25-21(30)20-13-19-22(26(2)24(32)27(3)23(19)31)28(20)14-16-7-5-4-6-8-16/h4-11,13,18H,12,14H2,1-3H3,(H,25,30)/t18-/m0/s1.
What are the key properties of N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide?
N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-acetylcyclohexa-2,4-dien-1-yl]-7-benzyl-1,3-dimethyl-2,4-dioxopyrrolo[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 42217344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).