1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide

C51H51N5O4 — CID 121453988

About 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide

1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide (PubChem CID 121453988) has the molecular formula C51H51N5O4 and a molecular weight of 798.00 g/mol. Its IUPAC name is 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide
• PubChem CID: 121453988
• Molecular Formula: C51H51N5O4
• Molecular Weight: 798.00 g/mol
• Exact Mass: 797.39
• IUPAC Name: 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide
• SMILES: Cc1c(C(=O)N(c2ccccc2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2ccccc2)CC3)n1C
• InChI: InChI=1S/C51H51N5O4/c1-36-45(51(59)56(42-18-8-4-9-19-42)43-20-10-5-11-21-43)32-48(52(36)2)46-30-39-22-23-54(49(57)28-37-14-6-3-7-15-37)33-41(39)31-47(46)50(58)55-34-40-17-13-12-16-38(40)29-44(55)35-53-24-26-60-27-25-53/h3-21,30-32,44H,22-29,33-35H2,1-2H3/t44-/m0/s1
• InChIKey: LGRYCCALOIPJDR-SJARJILFSA-N
• XLogP: 8.01
• TPSA: 78.33 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.00
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide?

The IUPAC name of 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide (CID 121453988) is 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide.

What is the SMILES notation for 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide?

The canonical SMILES for 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide is Cc1c(C(=O)N(c2ccccc2)c2ccccc2)cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)CN(C(=O)Cc2ccccc2)CC3)n1C.

What is the InChIKey of 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide?

The InChIKey is LGRYCCALOIPJDR-SJARJILFSA-N. The full InChI is InChI=1S/C51H51N5O4/c1-36-45(51(59)56(42-18-8-4-9-19-42)43-20-10-5-11-21-43)32-48(52(36)2)46-30-39-22-23-54(49(57)28-37-14-6-3-7-15-37)33-41(39)31-47(46)50(58)55-34-40-17-13-12-16-38(40)29-44(55)35-53-24-26-60-27-25-53/h3-21,30-32,44H,22-29,33-35H2,1-2H3/t44-/m0/s1.

What are the key properties of 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide?

1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide has a molecular weight of 798.00 g/mol, XLogP of 8.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2-dimethyl-5-[7-[(3S)-3-(morpholin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-2-(2-phenylacetyl)-3,4-dihydro-1H-isoquinolin-6-yl]-N,N-diphenylpyrrole-3-carboxamide is sourced from PubChem (CID 121453988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).