3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol

C22H31N3O — CID 50975781

IUPAC3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
SMILESCN(C)CC(C)(C)CN1CCC(c2ccnc(-c3cccc(O)c3)c2)C1
InChIInChI=1S/C22H31N3O/c1-22(2,15-24(3)4)16-25-11-9-19(14-25)17-8-10-23-21(13-17)18-6-5-7-20(26)12-18/h5-8,10,12-13,19,26H,9,11,14-16H2,1-4H3
InChIKeyANGDNBFSOMQAEQ-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.83
Rot. Bonds6

About 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol

3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol (PubChem CID 50975781) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
PubChem CID50975781
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol
SMILESCN(C)CC(C)(C)CN1CCC(c2ccnc(-c3cccc(O)c3)c2)C1
InChIInChI=1S/C22H31N3O/c1-22(2,15-24(3)4)16-25-11-9-19(14-25)17-8-10-23-21(13-17)18-6-5-7-20(26)12-18/h5-8,10,12-13,19,26H,9,11,14-16H2,1-4H3
InChIKeyANGDNBFSOMQAEQ-UHFFFAOYSA-N
XLogP3.83
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol?
The IUPAC name of 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol (CID 50975781) is 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol.
What is the SMILES notation for 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol?
The canonical SMILES for 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol is CN(C)CC(C)(C)CN1CCC(c2ccnc(-c3cccc(O)c3)c2)C1.
What is the InChIKey of 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol?
The InChIKey is ANGDNBFSOMQAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-22(2,15-24(3)4)16-25-11-9-19(14-25)17-8-10-23-21(13-17)18-6-5-7-20(26)12-18/h5-8,10,12-13,19,26H,9,11,14-16H2,1-4H3.
What are the key properties of 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol?
3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol has a molecular weight of 353.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[3-(dimethylamino)-2,2-dimethylpropyl]pyrrolidin-3-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 50975781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).