methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate

C40H42N4O7 — CID 70816882

About methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate

methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate (PubChem CID 70816882) has the molecular formula C40H42N4O7 and a molecular weight of 690.80 g/mol. Its IUPAC name is methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate
• PubChem CID: 70816882
• Molecular Formula: C40H42N4O7
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.31
• IUPAC Name: methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-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)c2cccnc2n1-c1ccccc1
• InChI: InChI=1S/C40H42N4O7/c1-23(45)51-39(2,3)38(49)43-40-20-25-17-27(21-40)32(28(18-25)22-40)42-36(47)26-14-12-24(13-15-26)19-31-33(37(48)50-4)44(29-9-6-5-7-10-29)35-30(34(31)46)11-8-16-41-35/h5-16,25,27-28,32H,17-22H2,1-4H3,(H,42,47)(H,43,49)/t25?,27-,28+,32?,40?
• InChIKey: KXNVTPFBPJRYOG-IMYXUMKESA-N
• XLogP: 4.90
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate?

The IUPAC name of methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate (CID 70816882) is methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate.

What is the SMILES notation for methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate?

The canonical SMILES for methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-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)c2cccnc2n1-c1ccccc1.

What is the InChIKey of methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate?

The InChIKey is KXNVTPFBPJRYOG-IMYXUMKESA-N. The full InChI is InChI=1S/C40H42N4O7/c1-23(45)51-39(2,3)38(49)43-40-20-25-17-27(21-40)32(28(18-25)22-40)42-36(47)26-14-12-24(13-15-26)19-31-33(37(48)50-4)44(29-9-6-5-7-10-29)35-30(34(31)46)11-8-16-41-35/h5-16,25,27-28,32H,17-22H2,1-4H3,(H,42,47)(H,43,49)/t25?,27-,28+,32?,40?.

What are the key properties of methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate?

methyl 3-[[4-[[(1R,3S)-5-[(2-acetyloxy-2-methylpropanoyl)amino]-2-adamantyl]carbamoyl]phenyl]methyl]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate has a molecular weight of 690.80 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-oxo-1-phenyl-1,8-naphthyridine-2-carboxylate is sourced from PubChem (CID 70816882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).