5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile

C41H52N4O6 — CID 175341155

IUPAC5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(OC[C@@]2(OCCCN3CCC(O)C3)C=CC=C(c3ccccc3)C2(C)C)cc(OCc2cncc(C#N)c2)c1CNC(C)(CO)CO
InChIInChI=1S/C41H52N4O6/c1-30-18-35(20-38(36(30)24-44-40(4,27-46)28-47)49-26-32-19-31(21-42)22-43-23-32)50-29-41(51-17-9-15-45-16-13-34(48)25-45)14-8-12-37(39(41,2)3)33-10-6-5-7-11-33/h5-8,10-12,14,18-20,22-23,34,44,46-48H,9,13,15-17,24-29H2,1-4H3/t34?,41-/m0/s1
InChIKeyKHHPAQUHOLUPTG-SCNFVFJSSA-N
MW696.89 g/mol
LogP4.94
Rot. Bonds17

About 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile

5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 175341155) has the molecular formula C41H52N4O6 and a molecular weight of 696.89 g/mol. Its IUPAC name is 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile
PubChem CID175341155
Molecular FormulaC41H52N4O6
Molecular Weight696.89 g/mol
Exact Mass696.39
IUPAC Name5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1cc(OC[C@@]2(OCCCN3CCC(O)C3)C=CC=C(c3ccccc3)C2(C)C)cc(OCc2cncc(C#N)c2)c1CNC(C)(CO)CO
InChIInChI=1S/C41H52N4O6/c1-30-18-35(20-38(36(30)24-44-40(4,27-46)28-47)49-26-32-19-31(21-42)22-43-23-32)50-29-41(51-17-9-15-45-16-13-34(48)25-45)14-8-12-37(39(41,2)3)33-10-6-5-7-11-33/h5-8,10-12,14,18-20,22-23,34,44,46-48H,9,13,15-17,24-29H2,1-4H3/t34?,41-/m0/s1
InChIKeyKHHPAQUHOLUPTG-SCNFVFJSSA-N
XLogP4.94
TPSA140.33 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.89
LogP ≤ 54.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile (CID 175341155) is 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile is Cc1cc(OC[C@@]2(OCCCN3CCC(O)C3)C=CC=C(c3ccccc3)C2(C)C)cc(OCc2cncc(C#N)c2)c1CNC(C)(CO)CO.
What is the InChIKey of 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is KHHPAQUHOLUPTG-SCNFVFJSSA-N. The full InChI is InChI=1S/C41H52N4O6/c1-30-18-35(20-38(36(30)24-44-40(4,27-46)28-47)49-26-32-19-31(21-42)22-43-23-32)50-29-41(51-17-9-15-45-16-13-34(48)25-45)14-8-12-37(39(41,2)3)33-10-6-5-7-11-33/h5-8,10-12,14,18-20,22-23,34,44,46-48H,9,13,15-17,24-29H2,1-4H3/t34?,41-/m0/s1.
What are the key properties of 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile?
5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 696.89 g/mol, XLogP of 4.94, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]-5-[[(1R)-1-[3-(3-hydroxypyrrolidin-1-yl)propoxy]-6,6-dimethyl-5-phenylcyclohexa-2,4-dien-1-yl]methoxy]-3-methylphenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 175341155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).