6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

C20H21N3O4S — CID 129416823

IUPAC6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CC[C@H](Oc4ccccn4)C3)cc3c2N1CC3
InChIInChI=1S/C20H21N3O4S/c24-19-5-4-14-11-17(12-15-6-10-23(19)20(14)15)28(25,26)22-9-7-16(13-22)27-18-3-1-2-8-21-18/h1-3,8,11-12,16H,4-7,9-10,13H2/t16-/m0/s1
InChIKeyHUGLZNUNRFJUBZ-INIZCTEOSA-N
MW399.47 g/mol
LogP1.76
Rot. Bonds4

About 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one

6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (PubChem CID 129416823) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.

Molecular Properties

Compound Name6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
PubChem CID129416823
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CC[C@H](Oc4ccccn4)C3)cc3c2N1CC3
InChIInChI=1S/C20H21N3O4S/c24-19-5-4-14-11-17(12-15-6-10-23(19)20(14)15)28(25,26)22-9-7-16(13-22)27-18-3-1-2-8-21-18/h1-3,8,11-12,16H,4-7,9-10,13H2/t16-/m0/s1
InChIKeyHUGLZNUNRFJUBZ-INIZCTEOSA-N
XLogP1.76
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The IUPAC name of 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one (CID 129416823) is 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one.
What is the SMILES notation for 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The canonical SMILES for 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is O=C1CCc2cc(S(=O)(=O)N3CC[C@H](Oc4ccccn4)C3)cc3c2N1CC3.
What is the InChIKey of 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
The InChIKey is HUGLZNUNRFJUBZ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-19-5-4-14-11-17(12-15-6-10-23(19)20(14)15)28(25,26)22-9-7-16(13-22)27-18-3-1-2-8-21-18/h1-3,8,11-12,16H,4-7,9-10,13H2/t16-/m0/s1.
What are the key properties of 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one?
6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one has a molecular weight of 399.47 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-pyridin-2-yloxypyrrolidin-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one is sourced from PubChem (CID 129416823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).