1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride

C24H36Cl2FN3O — CID 171330084

IUPAC1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@H]2CN(C3CCC4(CCNCC4)CC3)C[C@H]2[C@H]1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C24H34FN3O.2ClH/c1-17(29)28-15-19-14-27(16-22(19)23(28)18-3-2-4-20(25)13-18)21-5-7-24(8-6-21)9-11-26-12-10-24;;/h2-4,13,19,21-23,26H,5-12,14-16H2,1H3;2*1H/t19-,22-,23-;;/m1../s1
InChIKeyDHQQOXTUKJJKMS-GKFBYOHMSA-N
MW472.48 g/mol
LogP4.43
Rot. Bonds2

About 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride

1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride (PubChem CID 171330084) has the molecular formula C24H36Cl2FN3O and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
PubChem CID171330084
Molecular FormulaC24H36Cl2FN3O
Molecular Weight472.48 g/mol
Exact Mass471.22
IUPAC Name1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride
SMILESCC(=O)N1C[C@H]2CN(C3CCC4(CCNCC4)CC3)C[C@H]2[C@H]1c1cccc(F)c1.Cl.Cl
InChIInChI=1S/C24H34FN3O.2ClH/c1-17(29)28-15-19-14-27(16-22(19)23(28)18-3-2-4-20(25)13-18)21-5-7-24(8-6-21)9-11-26-12-10-24;;/h2-4,13,19,21-23,26H,5-12,14-16H2,1H3;2*1H/t19-,22-,23-;;/m1../s1
InChIKeyDHQQOXTUKJJKMS-GKFBYOHMSA-N
XLogP4.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride (CID 171330084) is 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride is CC(=O)N1C[C@H]2CN(C3CCC4(CCNCC4)CC3)C[C@H]2[C@H]1c1cccc(F)c1.Cl.Cl.
What is the InChIKey of 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
The InChIKey is DHQQOXTUKJJKMS-GKFBYOHMSA-N. The full InChI is InChI=1S/C24H34FN3O.2ClH/c1-17(29)28-15-19-14-27(16-22(19)23(28)18-3-2-4-20(25)13-18)21-5-7-24(8-6-21)9-11-26-12-10-24;;/h2-4,13,19,21-23,26H,5-12,14-16H2,1H3;2*1H/t19-,22-,23-;;/m1../s1.
What are the key properties of 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride?
1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride has a molecular weight of 472.48 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,4S,6aR)-2-(3-azaspiro[5.5]undecan-9-yl)-4-(3-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone;dihydrochloride is sourced from PubChem (CID 171330084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).