(4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C47H47N5O6 — CID 121453359

About (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

(4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121453359) has the molecular formula C47H47N5O6 and a molecular weight of 777.92 g/mol. Its IUPAC name is (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 121453359
• Molecular Formula: C47H47N5O6
• Molecular Weight: 777.92 g/mol
• Exact Mass: 777.35
• IUPAC Name: (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: C#Cc1ccc(OC(=O)N2CCc3cc(-c4cc(C(=O)N(C)c5ccc(O)cc5)c(C)n4C)c(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)cc3C2)cc1
• InChI: InChI=1S/C47H47N5O6/c1-5-32-10-16-40(17-11-32)58-47(56)51-19-18-34-25-42(44-27-41(31(2)48(44)3)45(54)49(4)37-12-14-39(53)15-13-37)43(26-36(34)28-51)46(55)52-29-35-9-7-6-8-33(35)24-38(52)30-50-20-22-57-23-21-50/h1,6-17,25-27,38,53H,18-24,28-30H2,2-4H3/t38-/m0/s1
• InChIKey: OHNDSNBIJCSYCV-LHEWISCISA-N
• XLogP: 6.42
• TPSA: 107.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.92
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121453359) is (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is C#Cc1ccc(OC(=O)N2CCc3cc(-c4cc(C(=O)N(C)c5ccc(O)cc5)c(C)n4C)c(C(=O)N4Cc5ccccc5C[C@H]4CN4CCOCC4)cc3C2)cc1.

What is the InChIKey of (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is OHNDSNBIJCSYCV-LHEWISCISA-N. The full InChI is InChI=1S/C47H47N5O6/c1-5-32-10-16-40(17-11-32)58-47(56)51-19-18-34-25-42(44-27-41(31(2)48(44)3)45(54)49(4)37-12-14-39(53)15-13-37)43(26-36(34)28-51)46(55)52-29-35-9-7-6-8-33(35)24-38(52)30-50-20-22-57-23-21-50/h1,6-17,25-27,38,53H,18-24,28-30H2,2-4H3/t38-/m0/s1.

What are the key properties of (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

(4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 777.92 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4-ethynylphenyl) 6-[4-[(4-hydroxyphenyl)-methylcarbamoyl]-1,5-dimethylpyrrol-2-yl]-7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121453359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).