(4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C46H44ClN3O5S — CID 10485417

About (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 10485417) has the molecular formula C46H44ClN3O5S and a molecular weight of 786.39 g/mol. Its IUPAC name is (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 10485417
• Molecular Formula: C46H44ClN3O5S
• Molecular Weight: 786.39 g/mol
• Exact Mass: 785.27
• IUPAC Name: (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CC[C@@H](OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C
• InChI: InChI=1S/C46H44ClN3O5S/c1-4-40(45(51)50-30(3)43(55-46(50)52)33-13-9-6-10-14-33)53-24-23-39-44-42-37(25-29(2)56-44)41(22-21-38(42)49(39)27-31-15-18-35(47)19-16-31)54-28-36-20-17-34(26-48-36)32-11-7-5-8-12-32/h5-22,26,29-30,40,43H,4,23-25,27-28H2,1-3H3/t29?,30-,40+,43-/m0/s1
• InChIKey: IXXVAIJVZVATOH-ZZMWGCBLSA-N
• XLogP: 10.47
• TPSA: 82.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.39
LogP ≤ 5	10.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 10485417) is (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC[C@@H](OCCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C.

What is the InChIKey of (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is IXXVAIJVZVATOH-ZZMWGCBLSA-N. The full InChI is InChI=1S/C46H44ClN3O5S/c1-4-40(45(51)50-30(3)43(55-46(50)52)33-13-9-6-10-14-33)53-24-23-39-44-42-37(25-29(2)56-44)41(22-21-38(42)49(39)27-31-15-18-35(47)19-16-31)54-28-36-20-17-34(26-48-36)32-11-7-5-8-12-32/h5-22,26,29-30,40,43H,4,23-25,27-28H2,1-3H3/t29?,30-,40+,43-/m0/s1.

What are the key properties of (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

(4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 786.39 g/mol, XLogP of 10.47, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[(2R)-2-[2-[2-[(4-chlorophenyl)methyl]-6-methyl-9-[(5-phenyl-2-pyridinyl)methoxy]-5-thia-2-azatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-3-yl]ethoxy]butanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 10485417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).