N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

C55H59N7O4 — CID 177038936

About N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (PubChem CID 177038936) has the molecular formula C55H59N7O4 and a molecular weight of 882.12 g/mol. Its IUPAC name is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
• PubChem CID: 177038936
• Molecular Formula: C55H59N7O4
• Molecular Weight: 882.12 g/mol
• Exact Mass: 881.46
• IUPAC Name: N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide
• SMILES: C=C(Cc1ccc(OCCN2CCOCC2)cc1)N1CCc2cc(-c3cc(C(=O)N(c4ccccc4)c4cc(C#N)n(C)c4C)c(C)n3C)c(C(=O)N3Cc4ccccc4CC3C)cc2C1
• InChI: InChI=1S/C55H59N7O4/c1-37(28-41-16-18-48(19-17-41)66-27-24-59-22-25-65-26-23-59)60-21-20-43-30-50(51(31-45(43)35-60)54(63)61-36-44-13-11-10-12-42(44)29-38(61)2)53-33-49(39(3)58(53)6)55(64)62(46-14-8-7-9-15-46)52-32-47(34-56)57(5)40(52)4/h7-19,30-33,38H,1,20-29,35-36H2,2-6H3
• InChIKey: GPPZOYSFSNNFPK-UHFFFAOYSA-N
• XLogP: 8.91
• TPSA: 99.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.12
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide (CID 177038936) is N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide.

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

The canonical SMILES for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is C=C(Cc1ccc(OCCN2CCOCC2)cc1)N1CCc2cc(-c3cc(C(=O)N(c4ccccc4)c4cc(C#N)n(C)c4C)c(C)n3C)c(C(=O)N3Cc4ccccc4CC3C)cc2C1.

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

The InChIKey is GPPZOYSFSNNFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H59N7O4/c1-37(28-41-16-18-48(19-17-41)66-27-24-59-22-25-65-26-23-59)60-21-20-43-30-50(51(31-45(43)35-60)54(63)61-36-44-13-11-10-12-42(44)29-38(61)2)53-33-49(39(3)58(53)6)55(64)62(46-14-8-7-9-15-46)52-32-47(34-56)57(5)40(52)4/h7-19,30-33,38H,1,20-29,35-36H2,2-6H3.

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

N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide has a molecular weight of 882.12 g/mol, XLogP of 8.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyano-1,2-dimethylpyrrol-3-yl)-1,2-dimethyl-5-[7-(3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-[3-[4-(2-morpholin-4-ylethoxy)phenyl]prop-1-en-2-yl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 177038936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).