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

C30H46IN3O6 — CID 89275210

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

(3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (PubChem CID 89275210) has the molecular formula C30H46IN3O6 and a molecular weight of 671.62 g/mol. Its IUPAC name is (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• PubChem CID: 89275210
• Molecular Formula: C30H46IN3O6
• Molecular Weight: 671.62 g/mol
• Exact Mass: 671.24
• IUPAC Name: (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide
• SMILES: CC1C2C[C@H](C[C@@H]1NC(=O)[C@@H]1[C@H]([C@H](C)O)C(CO)ON1Cc1cccc(I)c1OCCN1CCOCC1)C2(C)C
• InChI: InChI=1S/C30H46IN3O6/c1-18-22-14-21(30(22,3)4)15-24(18)32-29(37)27-26(19(2)36)25(17-35)40-34(27)16-20-6-5-7-23(31)28(20)39-13-10-33-8-11-38-12-9-33/h5-7,18-19,21-22,24-27,35-36H,8-17H2,1-4H3,(H,32,37)/t18?,19-,21+,22?,24-,25?,26+,27-/m0/s1
• InChIKey: CTWGCYWSGFCQIW-PDESFUGISA-N
• XLogP: 2.66
• TPSA: 103.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	671.62
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide (CID 89275210) is (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(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)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide?

The canonical SMILES for (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is CC1C2C[C@H](C[C@@H]1NC(=O)[C@@H]1[C@H]([C@H](C)O)C(CO)ON1Cc1cccc(I)c1OCCN1CCOCC1)C2(C)C.

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

The InChIKey is CTWGCYWSGFCQIW-PDESFUGISA-N. The full InChI is InChI=1S/C30H46IN3O6/c1-18-22-14-21(30(22,3)4)15-24(18)32-29(37)27-26(19(2)36)25(17-35)40-34(27)16-20-6-5-7-23(31)28(20)39-13-10-33-8-11-38-12-9-33/h5-7,18-19,21-22,24-27,35-36H,8-17H2,1-4H3,(H,32,37)/t18?,19-,21+,22?,24-,25?,26+,27-/m0/s1.

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

(3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide has a molecular weight of 671.62 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[(1S)-1-hydroxyethyl]-5-(hydroxymethyl)-2-[[3-iodo-2-(2-morpholin-4-ylethoxy)phenyl]methyl]-N-[(3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,2-oxazolidine-3-carboxamide is sourced from PubChem (CID 89275210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).