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

C40H39N7O9 — CID 146293987

IUPAC6-[[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
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc(NCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)c2C1=O
InChIInChI=1S/C40H39N7O9/c1-24(10-17-34(49)43-23-48)46-38(51)29-7-6-8-32(36(29)39(46)52)41-19-5-3-4-9-35(50)44-25-11-14-27(15-12-25)56-33-16-13-26(47(54)55)21-30(33)31-22-45(2)40(53)37-28(31)18-20-42-37/h6-8,11-16,18,20-24,41-42H,3-5,9-10,17,19H2,1-2H3,(H,44,50)(H,43,48,49)
InChIKeyFSLWHXZDDZDARK-UHFFFAOYSA-N
MW761.79 g/mol
LogP5.88
Rot. Bonds17

About 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

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 (PubChem CID 146293987) has the molecular formula C40H39N7O9 and a molecular weight of 761.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[[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
PubChem CID146293987
Molecular FormulaC40H39N7O9
Molecular Weight761.79 g/mol
Exact Mass761.28
IUPAC Name6-[[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
SMILESCC(CCC(=O)NC=O)N1C(=O)c2cccc(NCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)c2C1=O
InChIInChI=1S/C40H39N7O9/c1-24(10-17-34(49)43-23-48)46-38(51)29-7-6-8-32(36(29)39(46)52)41-19-5-3-4-9-35(50)44-25-11-14-27(15-12-25)56-33-16-13-26(47(54)55)21-30(33)31-22-45(2)40(53)37-28(31)18-20-42-37/h6-8,11-16,18,20-24,41-42H,3-5,9-10,17,19H2,1-2H3,(H,44,50)(H,43,48,49)
InChIKeyFSLWHXZDDZDARK-UHFFFAOYSA-N
XLogP5.88
TPSA214.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.79
LogP ≤ 55.88
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 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 with MolForge

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Related Compounds

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
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
4-[2-(3,4-difluorophenoxy)-5-nitrophenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86721045
4-[1,3-dioxo-4-[2-oxo-2-(10-oxodecylamino)ethoxy]isoindol-2-yl]-N-formylpentanamide
CID 155057033
4-[1-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]-N-[3-[4-(ethylsulfonylamino)-2-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenoxy]phenyl]butanamide
CID 146294042
N-formyl-4-(4-hydroxy-1,3-dioxoisoindol-2-yl)pentanamide
CID 170244907
N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 170639881
N-[4-(2,4-difluorophenoxy)-3-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)phenyl]propanamide
CID 171637997
4-[2-[4-[(2,4-dimethylphenyl)methylamino]phenoxy]-5-methylsulfonylphenyl]-6-methyl-1H-pyrrolo[2,3-c]pyridin-7-one
CID 86581259
6-methyl-4-(5-nitro-2-phenoxyphenyl)-1H-pyrrolo[2,3-d]pyridazin-7-one
CID 136502907
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
4-[4-[2-[[4-(aminomethyl)phenyl]methylamino]-2-oxoethoxy]-1,3-dioxoisoindol-2-yl]-N-formylpentanamide;buta-1,3-diene
CID 145256263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCC(=O)NC=O)N1C(=O)c2cccc(NCCCCCC(=O)Nc3ccc(Oc4ccc([N+](=O)[O-])cc4-c4cn(C)c(=O)c5[nH]ccc45)cc3)c2C1=O.
What is the InChIKey of 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?
The InChIKey is FSLWHXZDDZDARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39N7O9/c1-24(10-17-34(49)43-23-48)46-38(51)29-7-6-8-32(36(29)39(46)52)41-19-5-3-4-9-35(50)44-25-11-14-27(15-12-25)56-33-16-13-26(47(54)55)21-30(33)31-22-45(2)40(53)37-28(31)18-20-42-37/h6-8,11-16,18,20-24,41-42H,3-5,9-10,17,19H2,1-2H3,(H,44,50)(H,43,48,49).
What are the key properties of 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?
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 has a molecular weight of 761.79 g/mol, XLogP of 5.88, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146293987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).