(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

C41H58N6O4 — CID 89269088

About (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89269088) has the molecular formula C41H58N6O4 and a molecular weight of 698.95 g/mol. Its IUPAC name is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89269088
• Molecular Formula: C41H58N6O4
• Molecular Weight: 698.95 g/mol
• Exact Mass: 698.45
• IUPAC Name: (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: COc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CNCCc2ccccn2)cc(N(C)C)c1
• InChI: InChI=1S/C41H58N6O4/c1-25-34-20-30(41(34,3)4)21-35(25)45-40(49)38-37(26(2)48)36(22-42)51-47(38)24-28-11-10-13-33(39(28)50-7)29-17-27(18-32(19-29)46(5)6)23-43-16-14-31-12-8-9-15-44-31/h8-13,15,17-19,25-26,30,34-38,43,48H,14,16,20-24,42H2,1-7H3,(H,45,49)/t25-,26-,30+,34-,35?,36-,37+,38-/m0/s1
• InChIKey: ADKKUMAMOIQIQE-YBBLSHNHSA-N
• XLogP: 4.78
• TPSA: 125.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	698.95
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The IUPAC name of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89269088) is (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

What is the SMILES notation for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is COc1c(CN2O[C@@H](CN)[C@@H]([C@H](C)O)[C@H]2C(=O)NC2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(CNCCc2ccccn2)cc(N(C)C)c1.

What is the InChIKey of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The InChIKey is ADKKUMAMOIQIQE-YBBLSHNHSA-N. The full InChI is InChI=1S/C41H58N6O4/c1-25-34-20-30(41(34,3)4)21-35(25)45-40(49)38-37(26(2)48)36(22-42)51-47(38)24-28-11-10-13-33(39(28)50-7)29-17-27(18-32(19-29)46(5)6)23-43-16-14-31-12-8-9-15-44-31/h8-13,15,17-19,25-26,30,34-38,43,48H,14,16,20-24,42H2,1-7H3,(H,45,49)/t25-,26-,30+,34-,35?,36-,37+,38-/m0/s1.

What are the key properties of (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

(3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 698.95 g/mol, XLogP of 4.78, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-5-(aminomethyl)-2-[[3-[3-(dimethylamino)-5-[(2-pyridin-2-ylethylamino)methyl]phenyl]-2-methoxyphenyl]methyl]-4-[(1S)-1-hydroxyethyl]-N-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89269088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).