6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide

C62H74N10O6 — CID 123247301

About 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide

6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide (PubChem CID 123247301) has the molecular formula C62H74N10O6 and a molecular weight of 1055.34 g/mol. Its IUPAC name is 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide.

Molecular Properties

• Compound Name: 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide
• PubChem CID: 123247301
• Molecular Formula: C62H74N10O6
• Molecular Weight: 1055.34 g/mol
• Exact Mass: 1054.58
• IUPAC Name: 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide
• SMILES: CC1=NC(O)C(CNC(=O)c2cc(-c3cccc(COCCN)c3)cc3c2cnn3C2CCC(C3CCC(n4ncc5c(C(=O)NCc6c(C)cc(C)[nH]c6=O)cc(-c6cccc(COCCN(C)C)c6)cc54)C3)C2)=C(C)C1
• InChI: InChI=1S/C62H74N10O6/c1-37-21-39(3)68-61(75)53(37)31-64-59(73)51-27-47(43-11-7-9-41(23-43)35-77-19-17-63)29-57-55(51)33-66-71(57)49-15-13-45(25-49)46-14-16-50(26-46)72-58-30-48(44-12-8-10-42(24-44)36-78-20-18-70(5)6)28-52(56(58)34-67-72)60(74)65-32-54-38(2)22-40(4)69-62(54)76/h7-12,22-24,27-30,33-34,45-46,49-50,61,75H,13-21,25-26,31-32,35-36,63H2,1-6H3,(H,64,73)(H,65,74)(H,69,76)
• InChIKey: IGSFJNFHVKXOSF-UHFFFAOYSA-N
• XLogP: 9.12
• TPSA: 207.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1055.34
LogP ≤ 5	9.12
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide?

The IUPAC name of 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide (CID 123247301) is 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide.

What is the SMILES notation for 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide?

The canonical SMILES for 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide is CC1=NC(O)C(CNC(=O)c2cc(-c3cccc(COCCN)c3)cc3c2cnn3C2CCC(C3CCC(n4ncc5c(C(=O)NCc6c(C)cc(C)[nH]c6=O)cc(-c6cccc(COCCN(C)C)c6)cc54)C3)C2)=C(C)C1.

What is the InChIKey of 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide?

The InChIKey is IGSFJNFHVKXOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N10O6/c1-37-21-39(3)68-61(75)53(37)31-64-59(73)51-27-47(43-11-7-9-41(23-43)35-77-19-17-63)29-57-55(51)33-66-71(57)49-15-13-45(25-49)46-14-16-50(26-46)72-58-30-48(44-12-8-10-42(24-44)36-78-20-18-70(5)6)28-52(56(58)34-67-72)60(74)65-32-54-38(2)22-40(4)69-62(54)76/h7-12,22-24,27-30,33-34,45-46,49-50,61,75H,13-21,25-26,31-32,35-36,63H2,1-6H3,(H,64,73)(H,65,74)(H,69,76).

What are the key properties of 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide?

6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide has a molecular weight of 1055.34 g/mol, XLogP of 9.12, 20 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-aminoethoxymethyl)phenyl]-1-[3-[3-[6-[3-[2-(dimethylamino)ethoxymethyl]phenyl]-4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indazol-1-yl]cyclopentyl]cyclopentyl]-N-[(2-hydroxy-4,6-dimethyl-2,5-dihydropyridin-3-yl)methyl]indazole-4-carboxamide is sourced from PubChem (CID 123247301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).