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

C25H26N4O4 — CID 3854322

IUPAC2-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
SMILESO=C(NC1CCN2C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C2C1)C(O)c1ccccc1
InChIInChI=1S/C25H26N4O4/c30-22(15-6-2-1-3-7-15)24(32)27-17-10-11-29-21(13-17)23(31)28-20(25(29)33)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,14,17,20-22,26,30H,10-13H2,(H,27,32)(H,28,31)
InChIKeyIPMCINSQYCRLIS-UHFFFAOYSA-N
MW446.51 g/mol
LogP1.42
Rot. Bonds5

About 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

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 (PubChem CID 3854322) has the molecular formula C25H26N4O4 and a molecular weight of 446.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID3854322
Molecular FormulaC25H26N4O4
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name2-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
SMILESO=C(NC1CCN2C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C2C1)C(O)c1ccccc1
InChIInChI=1S/C25H26N4O4/c30-22(15-6-2-1-3-7-15)24(32)27-17-10-11-29-21(13-17)23(31)28-20(25(29)33)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,14,17,20-22,26,30H,10-13H2,(H,27,32)(H,28,31)
InChIKeyIPMCINSQYCRLIS-UHFFFAOYSA-N
XLogP1.42
TPSA114.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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
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
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
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
(3S,6R,9S,12R,14R)-3,9-dibenzyl-14-(1-hydroxyethoxy)-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 142499190
(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-benzhydryl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 97081319
(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
(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
(3S,6S,9S,12R,15S,18S)-3,9-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(naphthalen-1-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
CID 10748217
(3S,6R,9S,12R)-3-benzyl-9-[(7S)-7-hydroxy-6-oxooctyl]-6-(1H-indol-3-ylmethyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 25141118

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NC1CCN2C(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C2C1)C(O)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is IPMCINSQYCRLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4/c30-22(15-6-2-1-3-7-15)24(32)27-17-10-11-29-21(13-17)23(31)28-20(25(29)33)12-16-14-26-19-9-5-4-8-18(16)19/h1-9,14,17,20-22,26,30H,10-13H2,(H,27,32)(H,28,31).
What are the key properties of 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?
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 has a molecular weight of 446.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3854322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).