N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide

C24H23N3O5 — CID 163379323

IUPACN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C24H23N3O5/c1-14-22(24(30)26-16-9-19-23(29)25-11-21(28)27(19)12-16)18-10-17(7-8-20(18)32-14)31-13-15-5-3-2-4-6-15/h2-8,10,16,19H,9,11-13H2,1H3,(H,25,29)(H,26,30)/t16-,19-/m0/s1
InChIKeyDKDXRVGNHKKFKI-LPHOPBHVSA-N
MW433.46 g/mol
LogP2.15
Rot. Bonds5

About N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide

N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide (PubChem CID 163379323) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
PubChem CID163379323
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC NameN-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1
InChIInChI=1S/C24H23N3O5/c1-14-22(24(30)26-16-9-19-23(29)25-11-21(28)27(19)12-16)18-10-17(7-8-20(18)32-14)31-13-15-5-3-2-4-6-15/h2-8,10,16,19H,9,11-13H2,1H3,(H,25,29)(H,26,30)/t16-,19-/m0/s1
InChIKeyDKDXRVGNHKKFKI-LPHOPBHVSA-N
XLogP2.15
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

2-methyl-N-(oxetan-3-yl)-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379359
(2S,4R)-4-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-2-carboxylic acid
CID 163379337
N-(1-ethylpiperidin-4-yl)-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379581
(1R,5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 170426835
ethanol;methylazanide;2-methyl-5-phenylmethoxy-N-pyrrolidin-3-yl-1-benzofuran-3-carboxamide;uranium
CID 163379362
tert-butyl (5R)-3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 163379519
tert-butyl 3-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 175486639
tert-butyl 2-[(2-methyl-5-phenylmethoxy-1-benzofuran-3-carbonyl)amino]-7-azaspiro[3.5]nonane-7-carboxylate
CID 163379523
2-methyl-N-methylsulfonyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379631
N-cyclopropylsulfonyl-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379602
2-methyl-N-pyrrolidin-3-yl-5-[[3-(trifluoromethyl)phenyl]methoxy]-1-benzofuran-3-carboxamide
CID 175486601
2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylmethoxy-1-benzofuran-3-carboxamide
CID 163379373

Frequently Asked Questions

What is the IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide (CID 163379323) is N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide is Cc1oc2ccc(OCc3ccccc3)cc2c1C(=O)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1.
What is the InChIKey of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide?
The InChIKey is DKDXRVGNHKKFKI-LPHOPBHVSA-N. The full InChI is InChI=1S/C24H23N3O5/c1-14-22(24(30)26-16-9-19-23(29)25-11-21(28)27(19)12-16)18-10-17(7-8-20(18)32-14)31-13-15-5-3-2-4-6-15/h2-8,10,16,19H,9,11-13H2,1H3,(H,25,29)(H,26,30)/t16-,19-/m0/s1.
What are the key properties of N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide?
N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide has a molecular weight of 433.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S,8aS)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methyl-5-phenylmethoxy-1-benzofuran-3-carboxamide is sourced from PubChem (CID 163379323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).