methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

C37H36ClN3O5 — CID 70816633

About methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate

methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 70816633) has the molecular formula C37H36ClN3O5 and a molecular weight of 638.16 g/mol. Its IUPAC name is methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
• PubChem CID: 70816633
• Molecular Formula: C37H36ClN3O5
• Molecular Weight: 638.16 g/mol
• Exact Mass: 637.23
• IUPAC Name: methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
• SMILES: COC(=O)c1c(Cc2ccc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(NC(C)=O)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
• InChI: InChI=1S/C37H36ClN3O5/c1-21(42)40-37-18-23-14-25(19-37)32(26(15-23)20-37)39-35(44)24-10-8-22(9-11-24)16-30-33(36(45)46-2)41(28-6-4-3-5-7-28)31-17-27(38)12-13-29(31)34(30)43/h3-13,17,23,25-26,32H,14-16,18-20H2,1-2H3,(H,39,44)(H,40,42)/t23?,25-,26+,32?,37?
• InChIKey: RFQGISQXDQPBBB-XQHAUDPYSA-N
• XLogP: 5.83
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.16
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?

The IUPAC name of methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 70816633) is methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

What is the SMILES notation for methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?

The canonical SMILES for methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(Cc2ccc(C(=O)NC3[C@@H]4CC5C[C@H]3CC(NC(C)=O)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.

What is the InChIKey of methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?

The InChIKey is RFQGISQXDQPBBB-XQHAUDPYSA-N. The full InChI is InChI=1S/C37H36ClN3O5/c1-21(42)40-37-18-23-14-25(19-37)32(26(15-23)20-37)39-35(44)24-10-8-22(9-11-24)16-30-33(36(45)46-2)41(28-6-4-3-5-7-28)31-17-27(38)12-13-29(31)34(30)43/h3-13,17,23,25-26,32H,14-16,18-20H2,1-2H3,(H,39,44)(H,40,42)/t23?,25-,26+,32?,37?.

What are the key properties of methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?

methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 638.16 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[(1S,3R)-5-acetamido-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 70816633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).