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

C28H46N4O4 — CID 89006537

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

(3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89006537) has the molecular formula C28H46N4O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89006537
• Molecular Formula: C28H46N4O4
• Molecular Weight: 502.70 g/mol
• Exact Mass: 502.35
• IUPAC Name: (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(NCCN(C)C)c2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C28H46N4O4/c1-17-22-13-20(28(22,3)4)14-23(17)30-27(35)26-25(18(2)34)24(16-33)36-32(26)15-19-8-7-9-21(12-19)29-10-11-31(5)6/h7-9,12,17-18,20,22-26,29,33-34H,10-11,13-16H2,1-6H3,(H,30,35)/t17?,18-,20+,22-,23-,24-,25+,26-/m0/s1
• InChIKey: FQCIHXOWCRUWAN-ASKBZJACSA-N
• XLogP: 2.32
• TPSA: 97.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.70
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89006537) is (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,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)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC1[C@@H](NC(=O)[C@@H]2[C@H]([C@H](C)O)[C@H](CO)ON2Cc2cccc(NCCN(C)C)c2)C[C@H]2C[C@@H]1C2(C)C.

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

The InChIKey is FQCIHXOWCRUWAN-ASKBZJACSA-N. The full InChI is InChI=1S/C28H46N4O4/c1-17-22-13-20(28(22,3)4)14-23(17)30-27(35)26-25(18(2)34)24(16-33)36-32(26)15-19-8-7-9-21(12-19)29-10-11-31(5)6/h7-9,12,17-18,20,22-26,29,33-34H,10-11,13-16H2,1-6H3,(H,30,35)/t17?,18-,20+,22-,23-,24-,25+,26-/m0/s1.

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

(3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 502.70 g/mol, XLogP of 2.32, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,5R)-2-[[3-[2-(dimethylamino)ethylamino]phenyl]methyl]-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-N-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89006537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).