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

C18H27ClN2O — CID 120656106

IUPAC1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
SMILESCc1ccc(CCCCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-14-6-8-15(9-7-14)4-2-3-5-18(21)20-12-16-10-19-11-17(16)13-20;/h6-9,16-17,19H,2-5,10-13H2,1H3;1H/t16-,17+;
InChIKeyAVJUCSIEANGJIQ-OKZTUQRJSA-N
MW322.88 g/mol
LogP2.81
Rot. Bonds5

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

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride (PubChem CID 120656106) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
PubChem CID120656106
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
SMILESCc1ccc(CCCCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-14-6-8-15(9-7-14)4-2-3-5-18(21)20-12-16-10-19-11-17(16)13-20;/h6-9,16-17,19H,2-5,10-13H2,1H3;1H/t16-,17+;
InChIKeyAVJUCSIEANGJIQ-OKZTUQRJSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-methylphenyl)propan-1-one
CID 66211414
N-[2-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120657952
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-butylphenyl)ethanone
CID 120657773
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-N,N-diethyl-5-oxopentanamide
CID 120659532
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 60602172
4-[5-(4-methylphenyl)pentanoyl]-1,4-diazepane-1-carboxamide
CID 56826505

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride?
The IUPAC name of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride (CID 120656106) is 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride is Cc1ccc(CCCCC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride?
The InChIKey is AVJUCSIEANGJIQ-OKZTUQRJSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-14-6-8-15(9-7-14)4-2-3-5-18(21)20-12-16-10-19-11-17(16)13-20;/h6-9,16-17,19H,2-5,10-13H2,1H3;1H/t16-,17+;.
What are the key properties of 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride?
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride is sourced from PubChem (CID 120656106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).