N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

C43H46N8O5 — CID 139379263

IUPACN-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C43H46N8O5/c52-39(13-4-3-6-24-50-40(53)18-19-41(50)54)46-21-5-1-2-7-25-51-42(55)36(34-10-8-12-37-35(34)11-9-22-45-37)26-38(48-51)30-14-16-33(17-15-30)47-43(56)49-28-31-20-23-44-27-32(31)29-49/h8-12,14-20,22-23,26-27,43,47,56H,1-7,13,21,24-25,28-29H2,(H,46,52)
InChIKeyJSJPUCFKQYUJBO-UHFFFAOYSA-N
MW754.89 g/mol
LogP5.39
Rot. Bonds18

About N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide

N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 139379263) has the molecular formula C43H46N8O5 and a molecular weight of 754.89 g/mol. Its IUPAC name is N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

Compound NameN-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
PubChem CID139379263
Molecular FormulaC43H46N8O5
Molecular Weight754.89 g/mol
Exact Mass754.36
IUPAC NameN-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O
InChIInChI=1S/C43H46N8O5/c52-39(13-4-3-6-24-50-40(53)18-19-41(50)54)46-21-5-1-2-7-25-51-42(55)36(34-10-8-12-37-35(34)11-9-22-45-37)26-38(48-51)30-14-16-33(17-15-30)47-43(56)49-28-31-20-23-44-27-32(31)29-49/h8-12,14-20,22-23,26-27,43,47,56H,1-7,13,21,24-25,28-29H2,(H,46,52)
InChIKeyJSJPUCFKQYUJBO-UHFFFAOYSA-N
XLogP5.39
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.89
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The IUPAC name of N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 139379263) is N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide.
What is the SMILES notation for N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The canonical SMILES for N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is O=C(CCCCCN1C(=O)C=CC1=O)NCCCCCCn1nc(-c2ccc(NC(O)N3Cc4ccncc4C3)cc2)cc(-c2cccc3ncccc23)c1=O.
What is the InChIKey of N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
The InChIKey is JSJPUCFKQYUJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46N8O5/c52-39(13-4-3-6-24-50-40(53)18-19-41(50)54)46-21-5-1-2-7-25-51-42(55)36(34-10-8-12-37-35(34)11-9-22-45-37)26-38(48-51)30-14-16-33(17-15-30)47-43(56)49-28-31-20-23-44-27-32(31)29-49/h8-12,14-20,22-23,26-27,43,47,56H,1-7,13,21,24-25,28-29H2,(H,46,52).
What are the key properties of N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide?
N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 754.89 g/mol, XLogP of 5.39, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-[4-[[1,3-dihydropyrrolo[3,4-c]pyridin-2-yl(hydroxy)methyl]amino]phenyl]-6-oxo-5-quinolin-5-ylpyridazin-1-yl]hexyl]-6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 139379263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).