1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine

C22H32ClN3O — CID 171614233

IUPAC1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCC(COc2cc(Cl)ncc2C#CCN2CCCC2)CC1
InChIInChI=1S/C22H32ClN3O/c1-25(2)16-18-7-9-19(10-8-18)17-27-21-14-22(23)24-15-20(21)6-5-13-26-11-3-4-12-26/h14-15,18-19H,3-4,7-13,16-17H2,1-2H3
InChIKeyDQSNWGYSIFPEFO-UHFFFAOYSA-N
MW389.97 g/mol
LogP3.93
Rot. Bonds6

About 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine

1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine (PubChem CID 171614233) has the molecular formula C22H32ClN3O and a molecular weight of 389.97 g/mol. Its IUPAC name is 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine
PubChem CID171614233
Molecular FormulaC22H32ClN3O
Molecular Weight389.97 g/mol
Exact Mass389.22
IUPAC Name1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine
SMILESCN(C)CC1CCC(COc2cc(Cl)ncc2C#CCN2CCCC2)CC1
InChIInChI=1S/C22H32ClN3O/c1-25(2)16-18-7-9-19(10-8-18)17-27-21-14-22(23)24-15-20(21)6-5-13-26-11-3-4-12-26/h14-15,18-19H,3-4,7-13,16-17H2,1-2H3
InChIKeyDQSNWGYSIFPEFO-UHFFFAOYSA-N
XLogP3.93
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.97
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine (CID 171614233) is 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine is CN(C)CC1CCC(COc2cc(Cl)ncc2C#CCN2CCCC2)CC1.
What is the InChIKey of 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine?
The InChIKey is DQSNWGYSIFPEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClN3O/c1-25(2)16-18-7-9-19(10-8-18)17-27-21-14-22(23)24-15-20(21)6-5-13-26-11-3-4-12-26/h14-15,18-19H,3-4,7-13,16-17H2,1-2H3.
What are the key properties of 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine?
1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine has a molecular weight of 389.97 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-chloro-5-(3-pyrrolidin-1-ylprop-1-ynyl)-4-pyridinyl]oxymethyl]cyclohexyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 171614233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).