7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide

C41H41N7O9 — CID 146294158

IUPAC7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)c2ccc(NCCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)cc2C1=O
InChIInChI=1S/C41H41N7O9/c1-25(8-17-36(50)44-24-49)47-39(52)31-15-11-27(21-33(31)40(47)53)42-19-6-4-3-5-7-37(51)45-26-9-13-29(14-10-26)57-35-16-12-28(48(55)56)22-32(35)34-23-46(2)41(54)38-30(34)18-20-43-38/h9-16,18,20-25,42-43H,3-8,17,19H2,1-2H3,(H,45,51)(H,44,49,50)
InChIKeyLWRMTUPCCJWDMH-UHFFFAOYSA-N
MW775.82 g/mol
LogP6.27
Rot. Bonds18

About 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide

7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide (PubChem CID 146294158) has the molecular formula C41H41N7O9 and a molecular weight of 775.82 g/mol. Its IUPAC name is 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide.

Molecular Properties

Compound Name7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide
PubChem CID146294158
Molecular FormulaC41H41N7O9
Molecular Weight775.82 g/mol
Exact Mass775.30
IUPAC Name7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide
SMILESCC(CCC(=O)NC=O)N1C(=O)c2ccc(NCCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)cc2C1=O
InChIInChI=1S/C41H41N7O9/c1-25(8-17-36(50)44-24-49)47-39(52)31-15-11-27(21-33(31)40(47)53)42-19-6-4-3-5-7-37(51)45-26-9-13-29(14-10-26)57-35-16-12-28(48(55)56)22-32(35)34-23-46(2)41(54)38-30(34)18-20-43-38/h9-16,18,20-25,42-43H,3-8,17,19H2,1-2H3,(H,45,51)(H,44,49,50)
InChIKeyLWRMTUPCCJWDMH-UHFFFAOYSA-N
XLogP6.27
TPSA214.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.82
LogP ≤ 56.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide with MolForge

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Related Compounds

6-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-4-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]hexanamide
CID 146293987
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-5-[[8-[3-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]anilino]-8-oxooctyl]amino]benzamide
CID 146293993
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-6-[[2-(6-hydroxy-2-oxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]hexanamide
CID 146293997
4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86721045
N'-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]-N-[4-[(2-methyl-1,3-dioxoisoindol-4-yl)amino]butyl]hexanediamide
CID 167507910
4-(1,3-dioxo-5-propan-2-ylisoindol-2-yl)-N-formylpentanamide
CID 154684223
tert-butyl N-[2-[4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-2-oxoethyl]carbamate
CID 108916985
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581259
tert-butyl 4-[2-[4-[4-(3-chloropropylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]ethyl]piperidine-1-carboxylate
CID 171081994
N-(2,5-dimethoxyphenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2233759
N-(4-chlorophenyl)-3-(5-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 17297181
N-methyl-N-[3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-phenoxyphenyl]propanamide
CID 171083432

Frequently Asked Questions

What is the IUPAC name of 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide?
The IUPAC name of 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide (CID 146294158) is 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide.
What is the SMILES notation for 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide?
The canonical SMILES for 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide is CC(CCC(=O)NC=O)N1C(=O)c2ccc(NCCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)cc2C1=O.
What is the InChIKey of 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide?
The InChIKey is LWRMTUPCCJWDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N7O9/c1-25(8-17-36(50)44-24-49)47-39(52)31-15-11-27(21-33(31)40(47)53)42-19-6-4-3-5-7-37(51)45-26-9-13-29(14-10-26)57-35-16-12-28(48(55)56)22-32(35)34-23-46(2)41(54)38-30(34)18-20-43-38/h9-16,18,20-25,42-43H,3-8,17,19H2,1-2H3,(H,45,51)(H,44,49,50).
What are the key properties of 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide?
7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide has a molecular weight of 775.82 g/mol, XLogP of 6.27, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(5-formamido-5-oxopentan-2-yl)-1,3-dioxoisoindol-5-yl]amino]-N-[4-[2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-4-nitrophenoxy]phenyl]heptanamide is sourced from PubChem (CID 146294158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).