1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

C52H63ClN8O5 — CID 156860443

About 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione

1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (PubChem CID 156860443) has the molecular formula C52H63ClN8O5 and a molecular weight of 915.58 g/mol. Its IUPAC name is 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 156860443
• Molecular Formula: C52H63ClN8O5
• Molecular Weight: 915.58 g/mol
• Exact Mass: 914.46
• IUPAC Name: 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]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)CC3CCC(N4CCN(CCCCc5ccn6c(N7CCC(=O)NC7=O)cnc6c5)CC4)CC3)cc1)C(=O)C2
• InChI: InChI=1S/C52H63ClN8O5/c1-35(2)66-46-32-44-39(30-45(46)65-4)31-50(63)61(51(44)38-10-12-40(53)13-11-38)43-18-16-41(17-19-43)56(3)34-37-8-14-42(15-9-37)58-27-25-57(26-28-58)22-6-5-7-36-20-23-59-47(29-36)54-33-49(59)60-24-21-48(62)55-52(60)64/h10-13,16-20,23,29-30,32-33,35,37,42,51H,5-9,14-15,21-22,24-28,31,34H2,1-4H3,(H,55,62,64)/t37?,42?,51-/m0/s1
• InChIKey: HEQYOGGUNFPGQI-VCTFKXRCSA-N
• XLogP: 8.54
• TPSA: 115.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.58
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione (CID 156860443) is 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione.

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

The canonical SMILES for 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]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)CC3CCC(N4CCN(CCCCc5ccn6c(N7CCC(=O)NC7=O)cnc6c5)CC4)CC3)cc1)C(=O)C2.

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

The InChIKey is HEQYOGGUNFPGQI-VCTFKXRCSA-N. The full InChI is InChI=1S/C52H63ClN8O5/c1-35(2)66-46-32-44-39(30-45(46)65-4)31-50(63)61(51(44)38-10-12-40(53)13-11-38)43-18-16-41(17-19-43)56(3)34-37-8-14-42(15-9-37)58-27-25-57(26-28-58)22-6-5-7-36-20-23-59-47(29-36)54-33-49(59)60-24-21-48(62)55-52(60)64/h10-13,16-20,23,29-30,32-33,35,37,42,51H,5-9,14-15,21-22,24-28,31,34H2,1-4H3,(H,55,62,64)/t37?,42?,51-/m0/s1.

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

1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione has a molecular weight of 915.58 g/mol, XLogP of 8.54, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[4-[4-[4-[[4-[(1S)-1-(4-chlorophenyl)-6-methoxy-3-oxo-7-propan-2-yloxy-1,4-dihydroisoquinolin-2-yl]-N-methylanilino]methyl]cyclohexyl]piperazin-1-yl]butyl]imidazo[1,2-a]pyridin-3-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 156860443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).