[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

C25H25FN2O3 — CID 70778330

IUPAC[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(Cc1cc3cc4c(cc3nc1-c1ccc(F)cc1)OCO4)C2
InChIInChI=1S/C25H25FN2O3/c26-20-5-3-16(4-6-20)24-18(11-28-12-19-2-1-7-25(19,13-28)14-29)8-17-9-22-23(31-15-30-22)10-21(17)27-24/h3-6,8-10,19,29H,1-2,7,11-15H2/t19-,25+/m1/s1
InChIKeyOPBDRUDTICQUKQ-CLOONOSVSA-N
MW420.48 g/mol
LogP4.36
Rot. Bonds4

About [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol

[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (PubChem CID 70778330) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
PubChem CID70778330
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Name[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol
SMILESOC[C@@]12CCC[C@@H]1CN(Cc1cc3cc4c(cc3nc1-c1ccc(F)cc1)OCO4)C2
InChIInChI=1S/C25H25FN2O3/c26-20-5-3-16(4-6-20)24-18(11-28-12-19-2-1-7-25(19,13-28)14-29)8-17-9-22-23(31-15-30-22)10-21(17)27-24/h3-6,8-10,19,29H,1-2,7,11-15H2/t19-,25+/m1/s1
InChIKeyOPBDRUDTICQUKQ-CLOONOSVSA-N
XLogP4.36
TPSA54.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol (CID 70778330) is [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is OC[C@@]12CCC[C@@H]1CN(Cc1cc3cc4c(cc3nc1-c1ccc(F)cc1)OCO4)C2.
What is the InChIKey of [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
The InChIKey is OPBDRUDTICQUKQ-CLOONOSVSA-N. The full InChI is InChI=1S/C25H25FN2O3/c26-20-5-3-16(4-6-20)24-18(11-28-12-19-2-1-7-25(19,13-28)14-29)8-17-9-22-23(31-15-30-22)10-21(17)27-24/h3-6,8-10,19,29H,1-2,7,11-15H2/t19-,25+/m1/s1.
What are the key properties of [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol?
[(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol has a molecular weight of 420.48 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2-[[6-(4-fluorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 70778330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).