3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide

C66H79ClN14O10 — CID 123318368

About 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide

3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide (PubChem CID 123318368) has the molecular formula C66H79ClN14O10 and a molecular weight of 1263.90 g/mol. Its IUPAC name is 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
• PubChem CID: 123318368
• Molecular Formula: C66H79ClN14O10
• Molecular Weight: 1263.90 g/mol
• Exact Mass: 1262.58
• IUPAC Name: 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide
• SMILES: COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(Cl)c(C(C)C2CCOCC2c2cnn3c(C(C)N(C)C(C)c4cnn5c(C(C)N(C)C)c(C)c(C(=O)NCc6c(OC)cc(C)[nH]c6=O)c5c4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)c3c2)n2ncccc12
• InChI: InChI=1S/C66H79ClN14O10/c1-32-21-51(88-13)44(61(82)74-32)28-68-64(85)54-36(5)58(39(8)77(10)11)80-49(54)24-41(26-72-80)38(7)78(12)40(9)59-37(6)55(65(86)69-29-45-52(89-14)22-33(2)75-62(45)83)50-25-42(27-73-81(50)59)47-31-91-20-18-43(47)35(4)60-57(67)56(48-17-16-19-71-79(48)60)66(87)70-30-46-53(90-15)23-34(3)76-63(46)84/h16-17,19,21-27,35,38-40,43,47H,18,20,28-31H2,1-15H3,(H,68,85)(H,69,86)(H,70,87)(H,74,82)(H,75,83)(H,76,84)
• InChIKey: KGKWHCDXACJFCB-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 281.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.90
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The IUPAC name of 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide (CID 123318368) is 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide.

What is the SMILES notation for 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The canonical SMILES for 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(Cl)c(C(C)C2CCOCC2c2cnn3c(C(C)N(C)C(C)c4cnn5c(C(C)N(C)C)c(C)c(C(=O)NCc6c(OC)cc(C)[nH]c6=O)c5c4)c(C)c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)c3c2)n2ncccc12.

What is the InChIKey of 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

The InChIKey is KGKWHCDXACJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H79ClN14O10/c1-32-21-51(88-13)44(61(82)74-32)28-68-64(85)54-36(5)58(39(8)77(10)11)80-49(54)24-41(26-72-80)38(7)78(12)40(9)59-37(6)55(65(86)69-29-45-52(89-14)22-33(2)75-62(45)83)50-25-42(27-73-81(50)59)47-31-91-20-18-43(47)35(4)60-57(67)56(48-17-16-19-71-79(48)60)66(87)70-30-46-53(90-15)23-34(3)76-63(46)84/h16-17,19,21-27,35,38-40,43,47H,18,20,28-31H2,1-15H3,(H,68,85)(H,69,86)(H,70,87)(H,74,82)(H,75,83)(H,76,84).

What are the key properties of 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide?

3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide has a molecular weight of 1263.90 g/mol, XLogP of 8.01, 21 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[6-chloro-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]pyrrolo[1,2-b]pyridazin-7-yl]ethyl]oxan-3-yl]-7-[1-[1-[7-[1-(dimethylamino)ethyl]-5-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-6-methylpyrrolo[1,2-b]pyridazin-3-yl]ethyl-methylamino]ethyl]-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methylpyrrolo[1,2-b]pyridazine-5-carboxamide is sourced from PubChem (CID 123318368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).