N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde

C63H77Cl2F3N8O9 — CID 159663040

About N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde

N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde (PubChem CID 159663040) has the molecular formula C63H77Cl2F3N8O9 and a molecular weight of 1218.26 g/mol. Its IUPAC name is N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159663040
• Molecular Formula: C63H77Cl2F3N8O9
• Molecular Weight: 1218.26 g/mol
• Exact Mass: 1216.51
• IUPAC Name: N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1cc(C)c(CN2CCc3c(CNC(=O)CN4CCCC4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.Cc1cc(C)c(CN2CCc3c(CNC(=O)CN4CCCC4)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.O=CC(F)(F)F
• InChI: InChI=1S/C34H41ClN4O4.C27H35ClN4O4.C2HF3O/c1-22(2)43-29-17-26(18-36-30(40)20-38-13-8-9-14-38)27-12-15-39(34(41)31(27)32(29)35)19-28-23(3)16-24(4)37-33(28)42-21-25-10-6-5-7-11-25;1-16(2)36-22-12-19(13-29-23(33)15-31-8-5-6-9-31)20-7-10-32(27(35)24(20)25(22)28)14-21-17(3)11-18(4)30-26(21)34;3-2(4,5)1-6/h5-7,10-11,16-17,22H,8-9,12-15,18-21H2,1-4H3,(H,36,40);11-12,16H,5-10,13-15H2,1-4H3,(H,29,33)(H,30,34);1H
• InChIKey: MTBCAUNZWVJLKS-UHFFFAOYSA-N
• XLogP: 9.72
• TPSA: 195.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.26
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde?

The IUPAC name of N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde (CID 159663040) is N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde is Cc1cc(C)c(CN2CCc3c(CNC(=O)CN4CCCC4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.Cc1cc(C)c(CN2CCc3c(CNC(=O)CN4CCCC4)cc(OC(C)C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.O=CC(F)(F)F.

What is the InChIKey of N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde?

The InChIKey is MTBCAUNZWVJLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN4O4.C27H35ClN4O4.C2HF3O/c1-22(2)43-29-17-26(18-36-30(40)20-38-13-8-9-14-38)27-12-15-39(34(41)31(27)32(29)35)19-28-23(3)16-24(4)37-33(28)42-21-25-10-6-5-7-11-25;1-16(2)36-22-12-19(13-29-23(33)15-31-8-5-6-9-31)20-7-10-32(27(35)24(20)25(22)28)14-21-17(3)11-18(4)30-26(21)34;3-2(4,5)1-6/h5-7,10-11,16-17,22H,8-9,12-15,18-21H2,1-4H3,(H,36,40);11-12,16H,5-10,13-15H2,1-4H3,(H,29,33)(H,30,34);1H.

What are the key properties of N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde?

N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde has a molecular weight of 1218.26 g/mol, XLogP of 9.72, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;N-[[8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinolin-5-yl]methyl]-2-pyrrolidin-1-ylacetamide;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159663040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).