5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

C45H49N5O4 — CID 121453209

About 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide

5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (PubChem CID 121453209) has the molecular formula C45H49N5O4 and a molecular weight of 723.92 g/mol. Its IUPAC name is 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
• PubChem CID: 121453209
• Molecular Formula: C45H49N5O4
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.38
• IUPAC Name: 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(CN(C)C)cc2)CC3)n1C
• InChI: InChI=1S/C45H49N5O4/c1-29-21-33-9-7-8-10-35(33)28-50(29)45(54)41-24-36-27-49(43(52)22-31-11-13-32(14-12-31)26-46(3)4)20-19-34(36)23-40(41)42-25-39(30(2)47(42)5)44(53)48(6)37-15-17-38(51)18-16-37/h7-18,23-25,29,51H,19-22,26-28H2,1-6H3/t29-/m1/s1
• InChIKey: LFSCSLPRWLDORD-GDLZYMKVSA-N
• XLogP: 6.76
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?

The IUPAC name of 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide (CID 121453209) is 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide.

What is the SMILES notation for 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?

The canonical SMILES for 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccc(O)cc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2ccc(CN(C)C)cc2)CC3)n1C.

What is the InChIKey of 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?

The InChIKey is LFSCSLPRWLDORD-GDLZYMKVSA-N. The full InChI is InChI=1S/C45H49N5O4/c1-29-21-33-9-7-8-10-35(33)28-50(29)45(54)41-24-36-27-49(43(52)22-31-11-13-32(14-12-31)26-46(3)4)20-19-34(36)23-40(41)42-25-39(30(2)47(42)5)44(53)48(6)37-15-17-38(51)18-16-37/h7-18,23-25,29,51H,19-22,26-28H2,1-6H3/t29-/m1/s1.

What are the key properties of 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide?

5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide has a molecular weight of 723.92 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[4-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-(4-hydroxyphenyl)-N,1,2-trimethylpyrrole-3-carboxamide is sourced from PubChem (CID 121453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).