(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane

C19H29N3O3S — CID 66755339

IUPAC(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C19H29N3O3S/c23-26(24,12-2-4-15-3-1-9-21-15)22-16-5-6-17(22)14-19(13-16)25-18-7-10-20-11-8-18/h7-8,10-11,15-17,19,21H,1-6,9,12-14H2/t15-,16-,17+,19?/m0/s1
InChIKeyGRFJYSNFVHPRCL-IAZCMVOBSA-N
MW379.53 g/mol
LogP2.32
Rot. Bonds7

About (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane

(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane (PubChem CID 66755339) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
PubChem CID66755339
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Name(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane
SMILESO=S(=O)(CCC[C@@H]1CCCN1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2
InChIInChI=1S/C19H29N3O3S/c23-26(24,12-2-4-15-3-1-9-21-15)22-16-5-6-17(22)14-19(13-16)25-18-7-10-20-11-8-18/h7-8,10-11,15-17,19,21H,1-6,9,12-14H2/t15-,16-,17+,19?/m0/s1
InChIKeyGRFJYSNFVHPRCL-IAZCMVOBSA-N
XLogP2.32
TPSA71.53 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 ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane (CID 66755339) is (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane is O=S(=O)(CCC[C@@H]1CCCN1)N1[C@@H]2CC[C@H]1CC(Oc1ccncc1)C2.
What is the InChIKey of (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is GRFJYSNFVHPRCL-IAZCMVOBSA-N. The full InChI is InChI=1S/C19H29N3O3S/c23-26(24,12-2-4-15-3-1-9-21-15)22-16-5-6-17(22)14-19(13-16)25-18-7-10-20-11-8-18/h7-8,10-11,15-17,19,21H,1-6,9,12-14H2/t15-,16-,17+,19?/m0/s1.
What are the key properties of (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 379.53 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-pyridin-4-yloxy-8-[3-[(2S)-pyrrolidin-2-yl]propylsulfonyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 66755339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).