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

C33H41ClN4O6 — CID 175152291

IUPAC2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC1(C)C(c2ccccc2)=CC=C[C@@]1(COc1ccc(CNC(CO)(CO)CO)cc1Cl)c1nnc(CN2CCC(O)C2)o1
InChIInChI=1S/C33H41ClN4O6/c1-31(2)26(24-7-4-3-5-8-24)9-6-13-33(31,30-37-36-29(44-30)18-38-14-12-25(42)17-38)22-43-28-11-10-23(15-27(28)34)16-35-32(19-39,20-40)21-41/h3-11,13,15,25,35,39-42H,12,14,16-22H2,1-2H3/t25?,33-/m1/s1
InChIKeyYCPYMGCOBIITKU-SARHOQKNSA-N
MW625.17 g/mol
LogP3.09
Rot. Bonds13

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

2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 175152291) has the molecular formula C33H41ClN4O6 and a molecular weight of 625.17 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID175152291
Molecular FormulaC33H41ClN4O6
Molecular Weight625.17 g/mol
Exact Mass624.27
IUPAC Name2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
SMILESCC1(C)C(c2ccccc2)=CC=C[C@@]1(COc1ccc(CNC(CO)(CO)CO)cc1Cl)c1nnc(CN2CCC(O)C2)o1
InChIInChI=1S/C33H41ClN4O6/c1-31(2)26(24-7-4-3-5-8-24)9-6-13-33(31,30-37-36-29(44-30)18-38-14-12-25(42)17-38)22-43-28-11-10-23(15-27(28)34)16-35-32(19-39,20-40)21-41/h3-11,13,15,25,35,39-42H,12,14,16-22H2,1-2H3/t25?,33-/m1/s1
InChIKeyYCPYMGCOBIITKU-SARHOQKNSA-N
XLogP3.09
TPSA144.34 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.17
LogP ≤ 53.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 175152291) is 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is CC1(C)C(c2ccccc2)=CC=C[C@@]1(COc1ccc(CNC(CO)(CO)CO)cc1Cl)c1nnc(CN2CCC(O)C2)o1.
What is the InChIKey of 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is YCPYMGCOBIITKU-SARHOQKNSA-N. The full InChI is InChI=1S/C33H41ClN4O6/c1-31(2)26(24-7-4-3-5-8-24)9-6-13-33(31,30-37-36-29(44-30)18-38-14-12-25(42)17-38)22-43-28-11-10-23(15-27(28)34)16-35-32(19-39,20-40)21-41/h3-11,13,15,25,35,39-42H,12,14,16-22H2,1-2H3/t25?,33-/m1/s1.
What are the key properties of 2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?
2-[[3-chloro-4-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-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 3.09, 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-[[(1R)-1-[5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175152291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).