methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate

C35H24N8O4 — CID 167025801

IUPACmethyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
SMILESCOC(=O)CCC1(C[C@]2(CCC(=O)OC)c3ccccc3-c3nc(C#N)c(C#N)nc32)c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C35H24N8O4/c1-46-28(44)11-13-34(22-9-5-3-7-20(22)30-32(34)42-26(17-38)24(15-36)40-30)19-35(14-12-29(45)47-2)23-10-6-4-8-21(23)31-33(35)43-27(18-39)25(16-37)41-31/h3-10H,11-14,19H2,1-2H3/t34-,35?/m1/s1
InChIKeyUIUZGHBWYYGPCP-IFDNYZKCSA-N
MW620.63 g/mol
LogP4.28
Rot. Bonds8

About methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate

methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate (PubChem CID 167025801) has the molecular formula C35H24N8O4 and a molecular weight of 620.63 g/mol. Its IUPAC name is methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
PubChem CID167025801
Molecular FormulaC35H24N8O4
Molecular Weight620.63 g/mol
Exact Mass620.19
IUPAC Namemethyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate
SMILESCOC(=O)CCC1(C[C@]2(CCC(=O)OC)c3ccccc3-c3nc(C#N)c(C#N)nc32)c2ccccc2-c2nc(C#N)c(C#N)nc21
InChIInChI=1S/C35H24N8O4/c1-46-28(44)11-13-34(22-9-5-3-7-20(22)30-32(34)42-26(17-38)24(15-36)40-30)19-35(14-12-29(45)47-2)23-10-6-4-8-21(23)31-33(35)43-27(18-39)25(16-37)41-31/h3-10H,11-14,19H2,1-2H3/t34-,35?/m1/s1
InChIKeyUIUZGHBWYYGPCP-IFDNYZKCSA-N
XLogP4.28
TPSA199.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.63
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate with MolForge

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Related Compounds

methyl 3-(7,8-dimethyl-11-propylindeno[1,2-b]quinoxalin-11-yl)propanoate
CID 169031689
methyl 2-[11-[[11-(2-methoxy-2-oxoethyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]acetate
CID 167026199
phenyl 3-[11-(3-oxo-3-phenoxypropyl)indeno[1,2-b]quinoxalin-11-yl]propanoate
CID 167025776
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
phenyl 3-[5-[[5-[[5-(2-phenylethyl)indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]methyl]indeno[1,2-b]pyridin-5-yl]propanoate
CID 164705527
2-[3-[7-fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800315
methyl 3-[2-chloro-11-[(2-chloro-11-propylindeno[1,2-b]quinolin-11-yl)methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 164705475
dimethyl 2',3',8-tricyanospiro[9aH-pyrido[2,1-b][1,3]oxazine-2,9'-indeno[1,2-b]pyrazine]-3,4-dicarboxylate
CID 134159422
3-[11-(2-carboxyethyl)-8-fluoroindeno[1,2-b]quinoxalin-11-yl]propanoic acid
CID 170115255
ethyl 3-[11-[[11-(3-ethoxy-2-methyl-3-oxopropyl)indeno[1,2-b]quinoxalin-11-yl]methyl]indeno[1,2-b]quinoxalin-11-yl]-2-methylpropanoate
CID 163874097
phenyl 3-[(11S)-11-[[(11R)-11-(2-phenylethyl)indeno[1,2-b]quinolin-11-yl]methyl]indeno[1,2-b]quinolin-11-yl]propanoate
CID 163839127
2-[11-[2-(2-methylprop-2-enoyloxy)ethyl]indeno[1,2-b]quinoxalin-11-yl]ethyl 2-methylprop-2-enoate
CID 168800313

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate?
The IUPAC name of methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate (CID 167025801) is methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate.
What is the SMILES notation for methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate?
The canonical SMILES for methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate is COC(=O)CCC1(C[C@]2(CCC(=O)OC)c3ccccc3-c3nc(C#N)c(C#N)nc32)c2ccccc2-c2nc(C#N)c(C#N)nc21.
What is the InChIKey of methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate?
The InChIKey is UIUZGHBWYYGPCP-IFDNYZKCSA-N. The full InChI is InChI=1S/C35H24N8O4/c1-46-28(44)11-13-34(22-9-5-3-7-20(22)30-32(34)42-26(17-38)24(15-36)40-30)19-35(14-12-29(45)47-2)23-10-6-4-8-21(23)31-33(35)43-27(18-39)25(16-37)41-31/h3-10H,11-14,19H2,1-2H3/t34-,35?/m1/s1.
What are the key properties of methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate?
methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate has a molecular weight of 620.63 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2,3-dicyano-9-[[(9R)-2,3-dicyano-9-(3-methoxy-3-oxopropyl)indeno[1,2-b]pyrazin-9-yl]methyl]indeno[1,2-b]pyrazin-9-yl]propanoate is sourced from PubChem (CID 167025801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).