1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

C50H56ClN7O5 — CID 176612392

About 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 176612392) has the molecular formula C50H56ClN7O5 and a molecular weight of 870.50 g/mol. Its IUPAC name is 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 176612392
• Molecular Formula: C50H56ClN7O5
• Molecular Weight: 870.50 g/mol
• Exact Mass: 869.40
• IUPAC Name: 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
• SMILES: COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CCC3CCN(CCCCC#Cc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C50H56ClN7O5/c1-34(2)63-44-32-42-38(30-43(44)62-4)31-48(60)58(49(42)37-10-12-39(51)13-11-37)41-16-14-40(15-17-41)54(3)24-18-35-19-25-55(26-20-35)23-8-6-5-7-9-36-21-27-56-45(29-36)52-33-47(56)57-28-22-46(59)53-50(57)61/h10-17,21,27,29-30,32-35,49H,5-6,8,18-20,22-26,28,31H2,1-4H3,(H,53,59,61)/t49-/m0/s1
• InChIKey: RITJFFWAERQNIM-GGCSAXROSA-N
• XLogP: 8.67
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.50
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (CID 176612392) is 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CCC3CCN(CCCCC#Cc4ccn5c(N6CCC(=O)NC6=O)cnc5c4)CC3)cc1)C(=O)C2.

What is the InChIKey of 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

The InChIKey is RITJFFWAERQNIM-GGCSAXROSA-N. The full InChI is InChI=1S/C50H56ClN7O5/c1-34(2)63-44-32-42-38(30-43(44)62-4)31-48(60)58(49(42)37-10-12-39(51)13-11-37)41-16-14-40(15-17-41)54(3)24-18-35-19-25-55(26-20-35)23-8-6-5-7-9-36-21-27-56-45(29-36)52-33-47(56)57-28-22-46(59)53-50(57)61/h10-17,21,27,29-30,32-35,49H,5-6,8,18-20,22-26,28,31H2,1-4H3,(H,53,59,61)/t49-/m0/s1.

What are the key properties of 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione?

1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 870.50 g/mol, XLogP of 8.67, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[6-[4-[2-[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]ethyl]piperidin-1-yl]hex-1-ynyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176612392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).