2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C33H41ClN4O6 — CID 175403636

About 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175403636) has the molecular formula C33H41ClN4O6 and a molecular weight of 625.17 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 175403636
• Molecular Formula: C33H41ClN4O6
• Molecular Weight: 625.17 g/mol
• Exact Mass: 624.27
• IUPAC Name: 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: Cc1ccccc1C1=CC=CC(COc2ccc(CNC(CO)(CO)CO)cc2Cl)(c2nnc(CN3CCC(O)C3)o2)[C@@H]1C
• InChI: InChI=1S/C33H41ClN4O6/c1-22-6-3-4-7-26(22)27-8-5-12-33(23(27)2,31-37-36-30(44-31)17-38-13-11-25(42)16-38)21-43-29-10-9-24(14-28(29)34)15-35-32(18-39,19-40)20-41/h3-10,12,14,23,25,35,39-42H,11,13,15-21H2,1-2H3/t23-,25?,33?/m1/s1
• InChIKey: CJCQCCUHPWHTPR-STOBUDCZSA-N
• XLogP: 3.01
• TPSA: 144.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.17
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 175403636) is 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is Cc1ccccc1C1=CC=CC(COc2ccc(CNC(CO)(CO)CO)cc2Cl)(c2nnc(CN3CCC(O)C3)o2)[C@@H]1C.

What is the InChIKey of 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is CJCQCCUHPWHTPR-STOBUDCZSA-N. The full InChI is InChI=1S/C33H41ClN4O6/c1-22-6-3-4-7-26(22)27-8-5-12-33(23(27)2,31-37-36-30(44-31)17-38-13-11-25(42)16-38)21-43-29-10-9-24(14-28(29)34)15-35-32(18-39,19-40)20-41/h3-10,12,14,23,25,35,39-42H,11,13,15-21H2,1-2H3/t23-,25?,33?/m1/s1.

What are the key properties of 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 625.17 g/mol, XLogP of 3.01, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-[[(6R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).