N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

C46H41N7O8 — CID 155431176

IUPACN-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIInChI=1S/C46H41N7O8/c1-52-26-33(30-12-5-6-15-37(30)61-29-10-3-2-4-11-29)32-24-35(50-40(32)46(52)60)42(56)49-25-27-16-18-28(19-17-27)41(55)48-23-8-7-22-47-34-14-9-13-31-39(34)45(59)53(44(31)58)36-20-21-38(54)51-43(36)57/h2-6,9-19,24,26,36,47,50H,7-8,20-23,25H2,1H3,(H,48,55)(H,49,56)(H,51,54,57)
InChIKeyAQPUUPNSVBDCBQ-UHFFFAOYSA-N
MW819.88 g/mol
LogP5.28
Rot. Bonds14

About N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (PubChem CID 155431176) has the molecular formula C46H41N7O8 and a molecular weight of 819.88 g/mol. Its IUPAC name is N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
PubChem CID155431176
Molecular FormulaC46H41N7O8
Molecular Weight819.88 g/mol
Exact Mass819.30
IUPAC NameN-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
SMILESCn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O
InChIInChI=1S/C46H41N7O8/c1-52-26-33(30-12-5-6-15-37(30)61-29-10-3-2-4-11-29)32-24-35(50-40(32)46(52)60)42(56)49-25-27-16-18-28(19-17-27)41(55)48-23-8-7-22-47-34-14-9-13-31-39(34)45(59)53(44(31)58)36-20-21-38(54)51-43(36)57/h2-6,9-19,24,26,36,47,50H,7-8,20-23,25H2,1H3,(H,48,55)(H,49,56)(H,51,54,57)
InChIKeyAQPUUPNSVBDCBQ-UHFFFAOYSA-N
XLogP5.28
TPSA200.80 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.88
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The IUPAC name of N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide (CID 155431176) is N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is Cn1cc(-c2ccccc2Oc2ccccc2)c2cc(C(=O)NCc3ccc(C(=O)NCCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)[nH]c2c1=O.
What is the InChIKey of N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
The InChIKey is AQPUUPNSVBDCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41N7O8/c1-52-26-33(30-12-5-6-15-37(30)61-29-10-3-2-4-11-29)32-24-35(50-40(32)46(52)60)42(56)49-25-27-16-18-28(19-17-27)41(55)48-23-8-7-22-47-34-14-9-13-31-39(34)45(59)53(44(31)58)36-20-21-38(54)51-43(36)57/h2-6,9-19,24,26,36,47,50H,7-8,20-23,25H2,1H3,(H,48,55)(H,49,56)(H,51,54,57).
What are the key properties of N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide?
N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide has a molecular weight of 819.88 g/mol, XLogP of 5.28, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylcarbamoyl]phenyl]methyl]-6-methyl-7-oxo-4-(2-phenoxyphenyl)-1H-pyrrolo[2,3-c]pyridine-2-carboxamide is sourced from PubChem (CID 155431176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).