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

C45H49N5O3 — CID 121453317

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

5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide (PubChem CID 121453317) has the molecular formula C45H49N5O3 and a molecular weight of 707.92 g/mol. Its IUPAC name is 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide
• PubChem CID: 121453317
• Molecular Formula: C45H49N5O3
• Molecular Weight: 707.92 g/mol
• Exact Mass: 707.38
• IUPAC Name: 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(CN(C)C)c2)CC3)n1C
• InChI: InChI=1S/C45H49N5O3/c1-30-21-34-15-10-11-16-36(34)29-50(30)45(53)41-25-37-28-49(43(51)23-32-13-12-14-33(22-32)27-46(3)4)20-19-35(37)24-40(41)42-26-39(31(2)47(42)5)44(52)48(6)38-17-8-7-9-18-38/h7-18,22,24-26,30H,19-21,23,27-29H2,1-6H3/t30-/m1/s1
• InChIKey: YTWMWYKKOYPSDB-SSEXGKCCSA-N
• XLogP: 7.05
• TPSA: 69.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.92
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide (CID 121453317) is 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide.

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

The canonical SMILES for 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide is Cc1c(C(=O)N(C)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2C)CN(C(=O)Cc2cccc(CN(C)C)c2)CC3)n1C.

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

The InChIKey is YTWMWYKKOYPSDB-SSEXGKCCSA-N. The full InChI is InChI=1S/C45H49N5O3/c1-30-21-34-15-10-11-16-36(34)29-50(30)45(53)41-25-37-28-49(43(51)23-32-13-12-14-33(22-32)27-46(3)4)20-19-35(37)24-40(41)42-26-39(31(2)47(42)5)44(52)48(6)38-17-8-7-9-18-38/h7-18,22,24-26,30H,19-21,23,27-29H2,1-6H3/t30-/m1/s1.

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

5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide has a molecular weight of 707.92 g/mol, XLogP of 7.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-[3-[(dimethylamino)methyl]phenyl]acetyl]-7-[(3R)-3-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N,1,2-trimethyl-N-phenylpyrrole-3-carboxamide is sourced from PubChem (CID 121453317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).