N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide

C41H35N9O6 — CID 171809665

IUPACN-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide
SMILESCCc1nn(-c2cccc3cc(-c4ccc(C(=O)NCc5cc(-c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)on5)nc4)ncc23)c2c1CC(=O)N(C)C2
InChIInChI=1S/C41H35N9O6/c1-3-30-27-16-38(52)48(2)21-35(27)50(46-30)33-9-4-6-22-14-32(43-19-28(22)33)23-10-11-31(42-17-23)39(53)44-18-24-15-36(56-47-24)25-7-5-8-26-29(25)20-49(41(26)55)34-12-13-37(51)45-40(34)54/h4-11,14-15,17,19,34H,3,12-13,16,18,20-21H2,1-2H3,(H,44,53)(H,45,51,54)
InChIKeyQVYZWCWVCVUZEI-UHFFFAOYSA-N
MW749.79 g/mol
LogP3.91
Rot. Bonds8

About N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide

N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide (PubChem CID 171809665) has the molecular formula C41H35N9O6 and a molecular weight of 749.79 g/mol. Its IUPAC name is N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide
PubChem CID171809665
Molecular FormulaC41H35N9O6
Molecular Weight749.79 g/mol
Exact Mass749.27
IUPAC NameN-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide
SMILESCCc1nn(-c2cccc3cc(-c4ccc(C(=O)NCc5cc(-c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)on5)nc4)ncc23)c2c1CC(=O)N(C)C2
InChIInChI=1S/C41H35N9O6/c1-3-30-27-16-38(52)48(2)21-35(27)50(46-30)33-9-4-6-22-14-32(43-19-28(22)33)23-10-11-31(42-17-23)39(53)44-18-24-15-36(56-47-24)25-7-5-8-26-29(25)20-49(41(26)55)34-12-13-37(51)45-40(34)54/h4-11,14-15,17,19,34H,3,12-13,16,18,20-21H2,1-2H3,(H,44,53)(H,45,51,54)
InChIKeyQVYZWCWVCVUZEI-UHFFFAOYSA-N
XLogP3.91
TPSA185.52 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide (CID 171809665) is N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide is CCc1nn(-c2cccc3cc(-c4ccc(C(=O)NCc5cc(-c6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)on5)nc4)ncc23)c2c1CC(=O)N(C)C2.
What is the InChIKey of N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide?
The InChIKey is QVYZWCWVCVUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N9O6/c1-3-30-27-16-38(52)48(2)21-35(27)50(46-30)33-9-4-6-22-14-32(43-19-28(22)33)23-10-11-31(42-17-23)39(53)44-18-24-15-36(56-47-24)25-7-5-8-26-29(25)20-49(41(26)55)34-12-13-37(51)45-40(34)54/h4-11,14-15,17,19,34H,3,12-13,16,18,20-21H2,1-2H3,(H,44,53)(H,45,51,54).
What are the key properties of N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide?
N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide has a molecular weight of 749.79 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-1,2-oxazol-3-yl]methyl]-5-[8-(3-ethyl-6-methyl-5-oxo-4,7-dihydropyrazolo[5,4-c]pyridin-1-yl)isoquinolin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171809665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).