(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

C25H32N4O2S — CID 143551381

IUPAC(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CNC12CC3CC1CC(c1ccc(N4CCCC4O)cc1)(C3)C2
InChIInChI=1S/C25H32N4O2S/c26-12-21-14-32-16-29(21)23(31)13-27-25-10-17-8-19(25)11-24(9-17,15-25)18-3-5-20(6-4-18)28-7-1-2-22(28)30/h3-6,17,19,21-22,27,30H,1-2,7-11,13-16H2/t17?,19?,21-,22?,24?,25?/m1/s1
InChIKeyLRFXZNKOPUZQNS-KWEYEBSNSA-N
MW452.62 g/mol
LogP2.82
Rot. Bonds5

About (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile

(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (PubChem CID 143551381) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.

Molecular Properties

Compound Name(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
PubChem CID143551381
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile
SMILESN#C[C@@H]1CSCN1C(=O)CNC12CC3CC1CC(c1ccc(N4CCCC4O)cc1)(C3)C2
InChIInChI=1S/C25H32N4O2S/c26-12-21-14-32-16-29(21)23(31)13-27-25-10-17-8-19(25)11-24(9-17,15-25)18-3-5-20(6-4-18)28-7-1-2-22(28)30/h3-6,17,19,21-22,27,30H,1-2,7-11,13-16H2/t17?,19?,21-,22?,24?,25?/m1/s1
InChIKeyLRFXZNKOPUZQNS-KWEYEBSNSA-N
XLogP2.82
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The IUPAC name of (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile (CID 143551381) is (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile.
What is the SMILES notation for (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The canonical SMILES for (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is N#C[C@@H]1CSCN1C(=O)CNC12CC3CC1CC(c1ccc(N4CCCC4O)cc1)(C3)C2.
What is the InChIKey of (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
The InChIKey is LRFXZNKOPUZQNS-KWEYEBSNSA-N. The full InChI is InChI=1S/C25H32N4O2S/c26-12-21-14-32-16-29(21)23(31)13-27-25-10-17-8-19(25)11-24(9-17,15-25)18-3-5-20(6-4-18)28-7-1-2-22(28)30/h3-6,17,19,21-22,27,30H,1-2,7-11,13-16H2/t17?,19?,21-,22?,24?,25?/m1/s1.
What are the key properties of (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile?
(4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile has a molecular weight of 452.62 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-[[1-[4-(2-hydroxypyrrolidin-1-yl)phenyl]-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]-1,3-thiazolidine-4-carbonitrile is sourced from PubChem (CID 143551381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).