[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

C21H24BrN3O3S — CID 171491000

IUPAC[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESCC1(C)C[C@H]2CN(C(=O)c3cc4c(s3)CCOC4)C[C@H]2[C@@H]1Oc1ccc(Br)nn1
InChIInChI=1S/C21H24BrN3O3S/c1-21(2)8-13-9-25(20(26)16-7-12-11-27-6-5-15(12)29-16)10-14(13)19(21)28-18-4-3-17(22)23-24-18/h3-4,7,13-14,19H,5-6,8-11H2,1-2H3/t13-,14+,19-/m0/s1
InChIKeyTUCXVEKXNHYBDA-KSMMKXTCSA-N
MW478.41 g/mol
LogP3.94
Rot. Bonds3

About [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone

[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (PubChem CID 171491000) has the molecular formula C21H24BrN3O3S and a molecular weight of 478.41 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
PubChem CID171491000
Molecular FormulaC21H24BrN3O3S
Molecular Weight478.41 g/mol
Exact Mass477.07
IUPAC Name[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone
SMILESCC1(C)C[C@H]2CN(C(=O)c3cc4c(s3)CCOC4)C[C@H]2[C@@H]1Oc1ccc(Br)nn1
InChIInChI=1S/C21H24BrN3O3S/c1-21(2)8-13-9-25(20(26)16-7-12-11-27-6-5-15(12)29-16)10-14(13)19(21)28-18-4-3-17(22)23-24-18/h3-4,7,13-14,19H,5-6,8-11H2,1-2H3/t13-,14+,19-/m0/s1
InChIKeyTUCXVEKXNHYBDA-KSMMKXTCSA-N
XLogP3.94
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The IUPAC name of [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone (CID 171491000) is [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is CC1(C)C[C@H]2CN(C(=O)c3cc4c(s3)CCOC4)C[C@H]2[C@@H]1Oc1ccc(Br)nn1.
What is the InChIKey of [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
The InChIKey is TUCXVEKXNHYBDA-KSMMKXTCSA-N. The full InChI is InChI=1S/C21H24BrN3O3S/c1-21(2)8-13-9-25(20(26)16-7-12-11-27-6-5-15(12)29-16)10-14(13)19(21)28-18-4-3-17(22)23-24-18/h3-4,7,13-14,19H,5-6,8-11H2,1-2H3/t13-,14+,19-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone?
[(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone has a molecular weight of 478.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-(6-bromopyridazin-3-yl)oxy-5,5-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyran-2-yl)methanone is sourced from PubChem (CID 171491000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).