1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol

C23H37N3O2 — CID 172656826

IUPAC1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
SMILESOC(COc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1)CN1CCCCCCC1
InChIInChI=1S/C23H37N3O2/c27-22(17-25-9-4-2-1-3-5-10-25)18-28-23-8-6-7-19(11-23)14-26-15-20-12-24-13-21(20)16-26/h6-8,11,20-22,24,27H,1-5,9-10,12-18H2/t20-,21+,22?
InChIKeyXJLYGHLPSUPGJZ-CBQGHPETSA-N
MW387.57 g/mol
LogP2.34
Rot. Bonds7

About 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol

1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol (PubChem CID 172656826) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
PubChem CID172656826
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Name1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
SMILESOC(COc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1)CN1CCCCCCC1
InChIInChI=1S/C23H37N3O2/c27-22(17-25-9-4-2-1-3-5-10-25)18-28-23-8-6-7-19(11-23)14-26-15-20-12-24-13-21(20)16-26/h6-8,11,20-22,24,27H,1-5,9-10,12-18H2/t20-,21+,22?
InChIKeyXJLYGHLPSUPGJZ-CBQGHPETSA-N
XLogP2.34
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol with MolForge

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Related Compounds

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1-[3-(2-hydroxy-3-piperidin-1-ylpropoxy)phenoxy]-3-piperidin-1-ylpropan-2-ol
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CID 72839922
methyl 1-[[3-[3-(azepan-1-yl)-2-hydroxypropoxy]phenyl]methyl]piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol?
The IUPAC name of 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol (CID 172656826) is 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol.
What is the SMILES notation for 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol?
The canonical SMILES for 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol is OC(COc1cccc(CN2C[C@H]3CNC[C@H]3C2)c1)CN1CCCCCCC1.
What is the InChIKey of 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol?
The InChIKey is XJLYGHLPSUPGJZ-CBQGHPETSA-N. The full InChI is InChI=1S/C23H37N3O2/c27-22(17-25-9-4-2-1-3-5-10-25)18-28-23-8-6-7-19(11-23)14-26-15-20-12-24-13-21(20)16-26/h6-8,11,20-22,24,27H,1-5,9-10,12-18H2/t20-,21+,22?.
What are the key properties of 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol?
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol has a molecular weight of 387.57 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol is sourced from PubChem (CID 172656826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).