2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile

C25H21N3O3 — CID 87412000

IUPAC2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile
SMILESN#CCN1CC(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H21N3O3/c26-12-14-27-15-20(28-13-11-21(29)24(30)23(28)25(27)31)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22/h1-8,11,13,20,22,30H,9-10,14-15H2
InChIKeyGSPQCUDBVDCHJC-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.01
Rot. Bonds2

About 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile

2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile (PubChem CID 87412000) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile
PubChem CID87412000
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile
SMILESN#CCN1CC(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C25H21N3O3/c26-12-14-27-15-20(28-13-11-21(29)24(30)23(28)25(27)31)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22/h1-8,11,13,20,22,30H,9-10,14-15H2
InChIKeyGSPQCUDBVDCHJC-UHFFFAOYSA-N
XLogP3.01
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile with MolForge

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Related Compounds

4-hydroxy-6-(2-hydroxyethyl)-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 172970812
(8S)-4-hydroxy-6-propyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazine-3,5-dione
CID 122532525
5-hydroxy-3-(2-hydroxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368790
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3-[2-(trifluoromethoxy)ethyl]-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 70368725
[3,5-dioxo-6-propyl-8-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-7,8-dihydropyrazino[1,2-b]pyridazin-4-yl] acetate
CID 122532448
10-hydroxy-5-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-1,2,3,4,4a,11a-hexahydropyrido[1,2-b]cinnoline-9,11-dione
CID 172970713
9-hydroxy-4-[(11S)-6-methyl-10-prop-1-ynyl-6,11-dihydrobenzo[c][1]benzothiepin-11-yl]-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 130410662
5-hydroxy-3-(2-methoxyethyl)-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-2H-pyridazino[6,1-f][1,2,4]triazine-4,6-dione
CID 172970445
(2S,3S)-2-benzyl-11-hydroxy-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 70368636
4-[(13S)-7,13-dihydro-2H-[1]benzothiepino[3,4-h]chromen-13-yl]-9-hydroxy-2-[(2R)-1,1,1-trifluoropropan-2-yl]-3,4-dihydropyrido[1,2-a]pyrazine-1,8-dione
CID 130410755
3-(3,4-dihydro-1H-isochromen-1-yl)-2-hydroxycyclohepta-2,4,6-trien-1-one
CID 13275309
5-hydroxy-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)spiro[2H-pyrido[1,2-b]pyridazine-3,4'-oxane]-4,6-dione
CID 172970441

Frequently Asked Questions

What is the IUPAC name of 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile?
The IUPAC name of 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile (CID 87412000) is 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile?
The canonical SMILES for 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile is N#CCN1CC(C2c3ccccc3CCc3ccccc32)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile?
The InChIKey is GSPQCUDBVDCHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c26-12-14-27-15-20(28-13-11-21(29)24(30)23(28)25(27)31)22-18-7-3-1-5-16(18)9-10-17-6-2-4-8-19(17)22/h1-8,11,13,20,22,30H,9-10,14-15H2.
What are the key properties of 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile?
2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile has a molecular weight of 411.46 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-hydroxy-1,8-dioxo-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-3,4-dihydropyrido[1,2-a]pyrazin-2-yl]acetonitrile is sourced from PubChem (CID 87412000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).