N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide

C29H26N4O3 — CID 56857647

IUPACN-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N4O3/c34-27(20-12-10-19(11-13-20)18-6-2-1-3-7-18)31-22-15-26-28(35)32-25(29(36)33(26)17-22)14-21-16-30-24-9-5-4-8-23(21)24/h1-13,16,22,25-26,30H,14-15,17H2,(H,31,34)(H,32,35)/t22-,25-,26-/m0/s1
InChIKeyRAWDDJPMRDJNPN-HRNNMHKYSA-N
MW478.55 g/mol
LogP3.28
Rot. Bonds5

About N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide

N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide (PubChem CID 56857647) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
PubChem CID56857647
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC NameN-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H26N4O3/c34-27(20-12-10-19(11-13-20)18-6-2-1-3-7-18)31-22-15-26-28(35)32-25(29(36)33(26)17-22)14-21-16-30-24-9-5-4-8-23(21)24/h1-13,16,22,25-26,30H,14-15,17H2,(H,31,34)(H,32,35)/t22-,25-,26-/m0/s1
InChIKeyRAWDDJPMRDJNPN-HRNNMHKYSA-N
XLogP3.28
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56858510
2-amino-N-[(3S,6R,9S,12R,14R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-14-yl]acetamide
CID 153475179
2-hydroxy-N-[3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-phenylacetamide
CID 3854322
(3S,6S,9S,12R,14S)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 147053500
(3S,6S,9S,12R)-3,9-dibenzyl-6-(1H-indol-3-ylmethyl)-14-methyl-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 157079978
(3S,7S,8aS)-7-[(3,4-difluorophenyl)methylamino]-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857940
N-[(3R,8S,9aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-methoxy-4-methylsulfanylbenzamide
CID 7051137
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-7-(quinolin-8-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56859835
N-[(3S,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3,4-dichlorobenzamide
CID 126461522
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-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-fluoro-4-methylbenzamide
CID 56859173

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide (CID 56857647) is N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide?
The InChIKey is RAWDDJPMRDJNPN-HRNNMHKYSA-N. The full InChI is InChI=1S/C29H26N4O3/c34-27(20-12-10-19(11-13-20)18-6-2-1-3-7-18)31-22-15-26-28(35)32-25(29(36)33(26)17-22)14-21-16-30-24-9-5-4-8-23(21)24/h1-13,16,22,25-26,30H,14-15,17H2,(H,31,34)(H,32,35)/t22-,25-,26-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide?
N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide has a molecular weight of 478.55 g/mol, XLogP of 3.28, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(1H-indol-3-ylmethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-phenylbenzamide is sourced from PubChem (CID 56857647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).