5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide

C41H35N9O5 — CID 171809222

IUPAC5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)nc(-c3cccc4cc(-c5ccc(C(=O)NCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12
InChIInChI=1S/C41H35N9O5/c1-22(2)36-37-27(29(21-46-37)38(52)42-3)18-34(48-36)26-10-4-7-23-17-33(45-20-28(23)26)24-12-13-30(44-19-24)39(53)43-16-6-9-25-8-5-11-31(47-25)40(54)49-32-14-15-35(51)50-41(32)55/h4-5,7-8,10-13,17-22,32,46H,14-16H2,1-3H3,(H,42,52)(H,43,53)(H,49,54)(H,50,51,55)
InChIKeyICNOFKOHXUDAKJ-UHFFFAOYSA-N
MW733.79 g/mol
LogP4.03
Rot. Bonds8

About 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide

5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (PubChem CID 171809222) has the molecular formula C41H35N9O5 and a molecular weight of 733.79 g/mol. Its IUPAC name is 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
PubChem CID171809222
Molecular FormulaC41H35N9O5
Molecular Weight733.79 g/mol
Exact Mass733.28
IUPAC Name5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide
SMILESCNC(=O)c1c[nH]c2c(C(C)C)nc(-c3cccc4cc(-c5ccc(C(=O)NCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12
InChIInChI=1S/C41H35N9O5/c1-22(2)36-37-27(29(21-46-37)38(52)42-3)18-34(48-36)26-10-4-7-23-17-33(45-20-28(23)26)24-12-13-30(44-19-24)39(53)43-16-6-9-25-8-5-11-31(47-25)40(54)49-32-14-15-35(51)50-41(32)55/h4-5,7-8,10-13,17-22,32,46H,14-16H2,1-3H3,(H,42,52)(H,43,53)(H,49,54)(H,50,51,55)
InChIKeyICNOFKOHXUDAKJ-UHFFFAOYSA-N
XLogP4.03
TPSA200.82 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.79
LogP ≤ 54.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide (CID 171809222) is 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide is CNC(=O)c1c[nH]c2c(C(C)C)nc(-c3cccc4cc(-c5ccc(C(=O)NCC#Cc6cccc(C(=O)NC7CCC(=O)NC7=O)n6)nc5)ncc34)cc12.
What is the InChIKey of 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?
The InChIKey is ICNOFKOHXUDAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35N9O5/c1-22(2)36-37-27(29(21-46-37)38(52)42-3)18-34(48-36)26-10-4-7-23-17-33(45-20-28(23)26)24-12-13-30(44-19-24)39(53)43-16-6-9-25-8-5-11-31(47-25)40(54)49-32-14-15-35(51)50-41(32)55/h4-5,7-8,10-13,17-22,32,46H,14-16H2,1-3H3,(H,42,52)(H,43,53)(H,49,54)(H,50,51,55).
What are the key properties of 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide?
5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide has a molecular weight of 733.79 g/mol, XLogP of 4.03, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[3-[6-[(2,6-dioxopiperidin-3-yl)carbamoyl]-2-pyridinyl]prop-2-ynylcarbamoyl]-3-pyridinyl]isoquinolin-8-yl]-N-methyl-7-propan-2-yl-1H-pyrrolo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 171809222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).