8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

C19H29N3O3S — CID 143985823

IUPAC8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(CCCC1CCCN1O)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C19H29N3O3S/c23-21-11-1-3-15(21)4-2-12-26(24)22-16-5-6-17(22)14-19(13-16)25-18-7-9-20-10-8-18/h7-10,15-17,19,23H,1-6,11-14H2
InChIKeyCWOFQEMLSZVTJU-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.75
Rot. Bonds7

About 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane

8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (PubChem CID 143985823) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
PubChem CID143985823
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane
SMILESO=S(CCCC1CCCN1O)N1C2CCC1CC(Oc1ccncc1)C2
InChIInChI=1S/C19H29N3O3S/c23-21-11-1-3-15(21)4-2-12-26(24)22-16-5-6-17(22)14-19(13-16)25-18-7-9-20-10-8-18/h7-10,15-17,19,23H,1-6,11-14H2
InChIKeyCWOFQEMLSZVTJU-UHFFFAOYSA-N
XLogP2.75
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane (CID 143985823) is 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is O=S(CCCC1CCCN1O)N1C2CCC1CC(Oc1ccncc1)C2.
What is the InChIKey of 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
The InChIKey is CWOFQEMLSZVTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c23-21-11-1-3-15(21)4-2-12-26(24)22-16-5-6-17(22)14-19(13-16)25-18-7-9-20-10-8-18/h7-10,15-17,19,23H,1-6,11-14H2.
What are the key properties of 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane?
8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane has a molecular weight of 379.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-hydroxypyrrolidin-2-yl)propylsulfinyl]-3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 143985823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).