1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride

C20H25ClN2O2 — CID 120659566

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
SMILESCl.O=C(CCCOc1cccc2ccccc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H24N2O2.ClH/c23-20(22-13-16-11-21-12-17(16)14-22)9-4-10-24-19-8-3-6-15-5-1-2-7-18(15)19;/h1-3,5-8,16-17,21H,4,9-14H2;1H/t16-,17+;
InChIKeyFTFLHPFPQXIQIJ-OKZTUQRJSA-N
MW360.88 g/mol
LogP3.10
Rot. Bonds5

About 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride (PubChem CID 120659566) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.88 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
PubChem CID120659566
Molecular FormulaC20H25ClN2O2
Molecular Weight360.88 g/mol
Exact Mass360.16
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
SMILESCl.O=C(CCCOc1cccc2ccccc12)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C20H24N2O2.ClH/c23-20(22-13-16-11-21-12-17(16)14-22)9-4-10-24-19-8-3-6-15-5-1-2-7-18(15)19;/h1-3,5-8,16-17,21H,4,9-14H2;1H/t16-,17+;
InChIKeyFTFLHPFPQXIQIJ-OKZTUQRJSA-N
XLogP3.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride with MolForge

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119487122
1-(3-aminopiperidin-1-yl)-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119381622
1-[4-(ethylaminomethyl)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 119648193
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-(4-naphthalen-1-yloxybutanoyl)-N-propylpiperidine-3-carboxamide
CID 49401442
1-[4-(2-aminoacetyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-1-one
CID 4740302
1-[4-(2,4-difluorophenoxy)piperidin-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 112836286
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2,5-dimethylphenoxy)propan-1-one
CID 120656871
4-naphthalen-1-yloxy-N-piperidin-4-ylbutanamide
CID 119390244
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(2-bromo-4-chlorophenoxy)propan-1-one;hydrochloride
CID 120658605
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 124590512
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-4-naphthalen-1-yloxybutan-1-one
CID 55918821

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride (CID 120659566) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride is Cl.O=C(CCCOc1cccc2ccccc12)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
The InChIKey is FTFLHPFPQXIQIJ-OKZTUQRJSA-N. The full InChI is InChI=1S/C20H24N2O2.ClH/c23-20(22-13-16-11-21-12-17(16)14-22)9-4-10-24-19-8-3-6-15-5-1-2-7-18(15)19;/h1-3,5-8,16-17,21H,4,9-14H2;1H/t16-,17+;.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride has a molecular weight of 360.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride is sourced from PubChem (CID 120659566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).