N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

C22H29N3O4 — CID 143555576

IUPACN-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCOc1ccc(CN2C(=O)C3CCCN3C(=O)C2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C22H29N3O4/c1-22(20(27)23-16-6-3-4-7-16)21(28)24-13-5-8-18(24)19(26)25(22)14-15-9-11-17(29-2)12-10-15/h9-12,16,18H,3-8,13-14H2,1-2H3,(H,23,27)
InChIKeyQQFVGBRZMMMFIM-UHFFFAOYSA-N
MW399.49 g/mol
LogP1.85
Rot. Bonds5

About N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide

N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide (PubChem CID 143555576) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
PubChem CID143555576
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide
SMILESCOc1ccc(CN2C(=O)C3CCCN3C(=O)C2(C)C(=O)NC2CCCC2)cc1
InChIInChI=1S/C22H29N3O4/c1-22(20(27)23-16-6-3-4-7-16)21(28)24-13-5-8-18(24)19(26)25(22)14-15-9-11-17(29-2)12-10-15/h9-12,16,18H,3-8,13-14H2,1-2H3,(H,23,27)
InChIKeyQQFVGBRZMMMFIM-UHFFFAOYSA-N
XLogP1.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 92734756
N-cyclopentyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 50756953
(3R)-N-cycloheptyl-7-methoxy-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704268
N-cycloheptyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-6-phenyl-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 20907899
(3R,9R)-11-[(4-methoxyphenyl)methyl]-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione
CID 126462027
1-cyclohexyl-3-[(4-methoxyphenyl)methyl]urea
CID 854988
(3S)-N-cycloheptyl-6-(furan-2-yl)-2-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92734796
N-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53279549
(3S)-N-cyclopentyl-2-[(4-ethoxyphenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739843
(3S)-N-cyclooctyl-2-[(4-fluorophenyl)methyl]-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704433
(3R)-2-[(4-chlorophenyl)methyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704263
(3R)-2-benzyl-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704259

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The IUPAC name of N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide (CID 143555576) is N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide.
What is the SMILES notation for N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The canonical SMILES for N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide is COc1ccc(CN2C(=O)C3CCCN3C(=O)C2(C)C(=O)NC2CCCC2)cc1.
What is the InChIKey of N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
The InChIKey is QQFVGBRZMMMFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-22(20(27)23-16-6-3-4-7-16)21(28)24-13-5-8-18(24)19(26)25(22)14-15-9-11-17(29-2)12-10-15/h9-12,16,18H,3-8,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide?
N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide has a molecular weight of 399.49 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[(4-methoxyphenyl)methyl]-3-methyl-1,4-dioxo-6,7,8,8a-tetrahydropyrrolo[1,2-a]pyrazine-3-carboxamide is sourced from PubChem (CID 143555576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).