methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

C37H30N6O8 — CID 10676086

IUPACmethyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3cc(C#N)ccc31)CC1C(=O)N(CCCN3C(=O)C4Cc5c(n(C(=O)OC)c6ccc(C#N)cc56)CC4C3=O)C(=O)C1C2
InChIInChI=1S/C37H30N6O8/c1-50-36(48)42-28-6-4-18(16-38)10-20(28)22-12-24-26(14-30(22)42)34(46)40(32(24)44)8-3-9-41-33(45)25-13-23-21-11-19(17-39)5-7-29(21)43(37(49)51-2)31(23)15-27(25)35(41)47/h4-7,10-11,24-27H,3,8-9,12-15H2,1-2H3
InChIKeyXFSNLBMMQGFGEM-UHFFFAOYSA-N
MW686.68 g/mol
LogP3.06
Rot. Bonds4

About methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate

methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (PubChem CID 10676086) has the molecular formula C37H30N6O8 and a molecular weight of 686.68 g/mol. Its IUPAC name is methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.

Molecular Properties

Compound Namemethyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
PubChem CID10676086
Molecular FormulaC37H30N6O8
Molecular Weight686.68 g/mol
Exact Mass686.21
IUPAC Namemethyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate
SMILESCOC(=O)n1c2c(c3cc(C#N)ccc31)CC1C(=O)N(CCCN3C(=O)C4Cc5c(n(C(=O)OC)c6ccc(C#N)cc56)CC4C3=O)C(=O)C1C2
InChIInChI=1S/C37H30N6O8/c1-50-36(48)42-28-6-4-18(16-38)10-20(28)22-12-24-26(14-30(22)42)34(46)40(32(24)44)8-3-9-41-33(45)25-13-23-21-11-19(17-39)5-7-29(21)43(37(49)51-2)31(23)15-27(25)35(41)47/h4-7,10-11,24-27H,3,8-9,12-15H2,1-2H3
InChIKeyXFSNLBMMQGFGEM-UHFFFAOYSA-N
XLogP3.06
TPSA184.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The IUPAC name of methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate (CID 10676086) is methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate.
What is the SMILES notation for methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The canonical SMILES for methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is COC(=O)n1c2c(c3cc(C#N)ccc31)CC1C(=O)N(CCCN3C(=O)C4Cc5c(n(C(=O)OC)c6ccc(C#N)cc56)CC4C3=O)C(=O)C1C2.
What is the InChIKey of methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
The InChIKey is XFSNLBMMQGFGEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N6O8/c1-50-36(48)42-28-6-4-18(16-38)10-20(28)22-12-24-26(14-30(22)42)34(46)40(32(24)44)8-3-9-41-33(45)25-13-23-21-11-19(17-39)5-7-29(21)43(37(49)51-2)31(23)15-27(25)35(41)47/h4-7,10-11,24-27H,3,8-9,12-15H2,1-2H3.
What are the key properties of methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate?
methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate has a molecular weight of 686.68 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-cyano-2-[3-(6-cyano-9-methoxycarbonyl-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazol-2-yl)propyl]-1,3-dioxo-3a,4,10,10a-tetrahydropyrrolo[3,4-b]carbazole-9-carboxylate is sourced from PubChem (CID 10676086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).