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

C23H21ClN4O3 — CID 56858510

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-chlorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c24-15-7-5-13(6-8-15)21(29)26-16-10-20-22(30)27-19(23(31)28(20)12-16)9-14-11-25-18-4-2-1-3-17(14)18/h1-8,11,16,19-20,25H,9-10,12H2,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyIRHRGARWIIRJNW-VDGAXYAQSA-N
MW436.90 g/mol
LogP2.26
Rot. Bonds4

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-chlorobenzamide

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 (PubChem CID 56858510) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 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-chlorobenzamide.

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-chlorobenzamide
PubChem CID56858510
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
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-chlorobenzamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c24-15-7-5-13(6-8-15)21(29)26-16-10-20-22(30)27-19(23(31)28(20)12-16)9-14-11-25-18-4-2-1-3-17(14)18/h1-8,11,16,19-20,25H,9-10,12H2,(H,26,29)(H,27,30)/t16-,19-,20-/m0/s1
InChIKeyIRHRGARWIIRJNW-VDGAXYAQSA-N
XLogP2.26
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 52.26
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-chlorobenzamide 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-phenylbenzamide
CID 56857647
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
5-chloro-2-fluoro-N-[(3R,7R,10S,13S,15R)-3-(1H-indol-3-ylmethyl)-7-methyl-2,5,12-trioxo-10-propan-2-yl-1,4,11-triazabicyclo[11.3.0]hexadecan-15-yl]benzamide
CID 135093873
(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-[(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
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
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
(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-[(4-chlorophenyl)methyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 56857533
(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,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
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758

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-chlorobenzamide?
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-chlorobenzamide (CID 56858510) 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-chlorobenzamide.
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-chlorobenzamide?
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-chlorobenzamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N2C1)c1ccc(Cl)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-chlorobenzamide?
The InChIKey is IRHRGARWIIRJNW-VDGAXYAQSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-15-7-5-13(6-8-15)21(29)26-16-10-20-22(30)27-19(23(31)28(20)12-16)9-14-11-25-18-4-2-1-3-17(14)18/h1-8,11,16,19-20,25H,9-10,12H2,(H,26,29)(H,27,30)/t16-,19-,20-/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-chlorobenzamide?
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 has a molecular weight of 436.90 g/mol, XLogP of 2.26, 4 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-chlorobenzamide is sourced from PubChem (CID 56858510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).