(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C16H23N3O4S — CID 97420503

IUPAC(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C16H23N3O4S/c20-24(21,15-2-1-3-17-8-15)19-9-14-10-23-13-16(14,12-19)11-18-4-6-22-7-5-18/h1-3,8,14H,4-7,9-13H2/t14-,16+/m1/s1
InChIKeyZWVPRXYATKTJPH-ZBFHGGJFSA-N
MW353.44 g/mol
LogP0.05
Rot. Bonds4

About (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420503) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420503
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESO=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C16H23N3O4S/c20-24(21,15-2-1-3-17-8-15)19-9-14-10-23-13-16(14,12-19)11-18-4-6-22-7-5-18/h1-3,8,14H,4-7,9-13H2/t14-,16+/m1/s1
InChIKeyZWVPRXYATKTJPH-ZBFHGGJFSA-N
XLogP0.05
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420503) is (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is O=S(=O)(c1cccnc1)N1C[C@@H]2COC[C@]2(CN2CCOCC2)C1.
What is the InChIKey of (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is ZWVPRXYATKTJPH-ZBFHGGJFSA-N. The full InChI is InChI=1S/C16H23N3O4S/c20-24(21,15-2-1-3-17-8-15)19-9-14-10-23-13-16(14,12-19)11-18-4-6-22-7-5-18/h1-3,8,14H,4-7,9-13H2/t14-,16+/m1/s1.
What are the key properties of (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 353.44 g/mol, XLogP of 0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-(morpholin-4-ylmethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).