(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione

C20H23N3O4 — CID 18449071

IUPAC(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC3(CC[C@@H]12)OCCCO3
InChIInChI=1S/C20H23N3O4/c24-18-17-6-7-20(26-8-3-9-27-20)12-23(17)19(25)16(22-18)10-13-11-21-15-5-2-1-4-14(13)15/h1-2,4-5,11,16-17,21H,3,6-10,12H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyPXNXKVRVCAKGDH-SJORKVTESA-N
MW369.42 g/mol
LogP1.33
Rot. Bonds2

About (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione

(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione (PubChem CID 18449071) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione.

Molecular Properties

Compound Name(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione
PubChem CID18449071
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione
SMILESO=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC3(CC[C@@H]12)OCCCO3
InChIInChI=1S/C20H23N3O4/c24-18-17-6-7-20(26-8-3-9-27-20)12-23(17)19(25)16(22-18)10-13-11-21-15-5-2-1-4-14(13)15/h1-2,4-5,11,16-17,21H,3,6-10,12H2,(H,22,24)/t16-,17+/m1/s1
InChIKeyPXNXKVRVCAKGDH-SJORKVTESA-N
XLogP1.33
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione with MolForge

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Related Compounds

cyclopropane;5-(1H-indol-3-ylmethyl)-2-sulfanylideneimidazolidin-4-one
CID 143030497
(3S,6S,9S,20S,23S,26S)-3,20-bis[(4-hydroxyphenyl)methyl]-6,23-bis(1H-indol-3-ylmethyl)-1,4,7,18,21,24-hexazapentacyclo[24.8.0.09,18.011,16.028,33]tetratriaconta-11,13,15,28,30,32-hexaene-2,5,8,19,22,25-hexone
CID 101353219
(3S,6S)-3,6-bis(1H-indol-3-ylmethyl)-1-methylpiperazine-2,5-dione
CID 132546652
(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
9-benzyl-6-(1H-indol-3-ylmethyl)-3-[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 75051676
(3S)-3-(1H-indol-3-ylmethyl)-6-(2-piperidin-1-ylethyl)piperazine-2,5-dione
CID 167927830
(7S,9aR)-7-(1H-indol-3-ylmethyl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56855609
(3S,9R,12S,15S)-9-benzyl-3-[(4-hydroxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentazabicyclo[13.3.0]octadecane-2,5,8,11,14-pentone
CID 11262282
(3R,8S,8aR)-8-(furan-2-ylmethylsulfanyl)-3-(1H-indol-3-ylmethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 11866059
N-cycloheptyl-2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 51556304
(5R)-5-(1H-indol-3-ylmethyl)-3-[[4-[[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]methyl]phenyl]methyl]imidazolidine-2,4-dione
CID 92535449

Frequently Asked Questions

What is the IUPAC name of (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione?
The IUPAC name of (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione (CID 18449071) is (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione.
What is the SMILES notation for (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione?
The canonical SMILES for (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione is O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CC3(CC[C@@H]12)OCCCO3.
What is the InChIKey of (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione?
The InChIKey is PXNXKVRVCAKGDH-SJORKVTESA-N. The full InChI is InChI=1S/C20H23N3O4/c24-18-17-6-7-20(26-8-3-9-27-20)12-23(17)19(25)16(22-18)10-13-11-21-15-5-2-1-4-14(13)15/h1-2,4-5,11,16-17,21H,3,6-10,12H2,(H,22,24)/t16-,17+/m1/s1.
What are the key properties of (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione?
(3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione has a molecular weight of 369.42 g/mol, XLogP of 1.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3'R,9'aS)-3'-(1H-indol-3-ylmethyl)spiro[1,3-dioxane-2,7'-2,3,6,8,9,9a-hexahydropyrido[1,2-a]pyrazine]-1',4'-dione is sourced from PubChem (CID 18449071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).