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

C41H42ClN3O7 — CID 70816591

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

methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 70816591) has the molecular formula C41H42ClN3O7 and a molecular weight of 724.25 g/mol. Its IUPAC name is methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
• PubChem CID: 70816591
• Molecular Formula: C41H42ClN3O7
• Molecular Weight: 724.25 g/mol
• Exact Mass: 723.27
• IUPAC Name: methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-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(=O)C(C)(C)OC(C)=O)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
• InChI: InChI=1S/C41H42ClN3O7/c1-23(46)52-40(2,3)39(50)44-41-20-25-16-27(21-41)34(28(17-25)22-41)43-37(48)26-12-10-24(11-13-26)18-32-35(38(49)51-4)45(30-8-6-5-7-9-30)33-19-29(42)14-15-31(33)36(32)47/h5-15,19,25,27-28,34H,16-18,20-22H2,1-4H3,(H,43,48)(H,44,50)/t25?,27-,28+,34?,41?
• InChIKey: KPNYVESPQWWAMP-ZRYCBATESA-N
• XLogP: 6.16
• TPSA: 132.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.25
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 70816591) is methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

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

The canonical SMILES for methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-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(=O)C(C)(C)OC(C)=O)(C5)C4)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.

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

The InChIKey is KPNYVESPQWWAMP-ZRYCBATESA-N. The full InChI is InChI=1S/C41H42ClN3O7/c1-23(46)52-40(2,3)39(50)44-41-20-25-16-27(21-41)34(28(17-25)22-41)43-37(48)26-12-10-24(11-13-26)18-32-35(38(49)51-4)45(30-8-6-5-7-9-30)33-19-29(42)14-15-31(33)36(32)47/h5-15,19,25,27-28,34H,16-18,20-22H2,1-4H3,(H,43,48)(H,44,50)/t25?,27-,28+,34?,41?.

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

methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 724.25 g/mol, XLogP of 6.16, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 70816591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).