N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

C₅₅H₅₈N₆O₆ — CID 177038963

About N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide

N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (PubChem CID 177038963) has the molecular formula C₅₅H₅₈N₆O₆ and a molecular weight of 899.10 g/mol. Its IUPAC name is N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• PubChem CID: 177038963
• Molecular Formula: C₅₅H₅₈N₆O₆
• Molecular Weight: 899.10 g/mol
• Exact Mass: 898.44
• IUPAC Name: N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide
• SMILES: C#Cc1cc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)c(C)n1C
• InChI: InChI=1S/C55H58N6O6/c1-7-44-32-51(38(4)56(44)5)61(45-14-16-46(62)17-15-45)55(65)48-33-52(57(6)37(48)3)49-30-41-20-21-59(53(63)29-39-12-18-47(19-13-39)67-27-24-58-22-25-66-26-23-58)34-43(41)31-50(49)54(64)60-35-42-11-9-8-10-40(42)28-36(60)2/h1,8-19,30-33,36,62H,20-29,34-35H2,2-6H3
• InChIKey: JYFWCAHKDVHHHK-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 112.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.10
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The IUPAC name of N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide (CID 177038963) is N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide.

What is the SMILES notation for N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The canonical SMILES for N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is C#Cc1cc(N(C(=O)c2cc(-c3cc4c(cc3C(=O)N3Cc5ccccc5CC3C)CN(C(=O)Cc3ccc(OCCN5CCOCC5)cc3)CC4)n(C)c2C)c2ccc(O)cc2)c(C)n1C.

What is the InChIKey of N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

The InChIKey is JYFWCAHKDVHHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H58N6O6/c1-7-44-32-51(38(4)56(44)5)61(45-14-16-46(62)17-15-45)55(65)48-33-52(57(6)37(48)3)49-30-41-20-21-59(53(63)29-39-12-18-47(19-13-39)67-27-24-58-22-25-66-26-23-58)34-43(41)31-50(49)54(64)60-35-42-11-9-8-10-40(42)28-36(60)2/h1,8-19,30-33,36,62H,20-29,34-35H2,2-6H3.

What are the key properties of N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide?

N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide has a molecular weight of 899.10 g/mol, XLogP of 7.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethynyl-1,2-dimethylpyrrol-3-yl)-N-(4-hydroxyphenyl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[2-[4-(2-morpholin-4-ylethoxy)phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-6-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 177038963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177038963 — identifiers, structure, computed properties (public domain)

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