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

C26H25N3O4 — CID 56860062

IUPACN-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccc5ccccc45)CN3C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-33-19-11-9-16(10-12-19)13-22-26(32)29-15-18(14-23(29)25(31)28-22)27-24(30)21-8-4-6-17-5-2-3-7-20(17)21/h2-12,18,22-23H,13-15H2,1H3,(H,27,30)(H,28,31)/t18-,22-,23-/m0/s1
InChIKeyPVKCXEBWFOVLQM-TZYHBYERSA-N
MW443.50 g/mol
LogP2.29
Rot. Bonds5

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

N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide (PubChem CID 56860062) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
PubChem CID56860062
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
SMILESCOc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccc5ccccc45)CN3C2=O)cc1
InChIInChI=1S/C26H25N3O4/c1-33-19-11-9-16(10-12-19)13-22-26(32)29-15-18(14-23(29)25(31)28-22)27-24(30)21-8-4-6-17-5-2-3-7-20(17)21/h2-12,18,22-23H,13-15H2,1H3,(H,27,30)(H,28,31)/t18-,22-,23-/m0/s1
InChIKeyPVKCXEBWFOVLQM-TZYHBYERSA-N
XLogP2.29
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 126460692
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,5-difluorobenzamide
CID 56857674
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56853680
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide
CID 56851956
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(2-fluorophenyl)urea
CID 56859773
N-[(3R,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,3-difluorobenzamide
CID 56855636
1-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(5-fluoro-2-methylphenyl)urea
CID 56859189
methyl N-[(3S,7S,8aS)-3-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 126461602
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
(3S,7S,8aS)-7-[(3-chloro-1-benzothiophen-2-yl)methylamino]-3-[(4-methoxyphenyl)methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859964
N-[(3S,7S,8aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2,6-dichlorobenzamide
CID 56853856
(2S)-N-[(3S,8R,9aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxypropanamide
CID 162806851

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide (CID 56860062) is N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide is COc1ccc(C[C@@H]2NC(=O)[C@@H]3C[C@H](NC(=O)c4cccc5ccccc45)CN3C2=O)cc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
The InChIKey is PVKCXEBWFOVLQM-TZYHBYERSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-33-19-11-9-16(10-12-19)13-22-26(32)29-15-18(14-23(29)25(31)28-22)27-24(30)21-8-4-6-17-5-2-3-7-20(17)21/h2-12,18,22-23H,13-15H2,1H3,(H,27,30)(H,28,31)/t18-,22-,23-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide?
N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-[(4-methoxyphenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]naphthalene-1-carboxamide is sourced from PubChem (CID 56860062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).