1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride

C18H27ClN2O — CID 120659592

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
SMILESCC(C)Cc1ccc(CC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-13(2)7-14-3-5-15(6-4-14)8-18(21)20-11-16-9-19-10-17(16)12-20;/h3-6,13,16-17,19H,7-12H2,1-2H3;1H/t16-,17+;
InChIKeyAQDXRQXYMQQXFL-OKZTUQRJSA-N
MW322.88 g/mol
LogP2.53
Rot. Bonds4

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride (PubChem CID 120659592) has the molecular formula C18H27ClN2O and a molecular weight of 322.88 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
PubChem CID120659592
Molecular FormulaC18H27ClN2O
Molecular Weight322.88 g/mol
Exact Mass322.18
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
SMILESCC(C)Cc1ccc(CC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl
InChIInChI=1S/C18H26N2O.ClH/c1-13(2)7-14-3-5-15(6-4-14)8-18(21)20-11-16-9-19-10-17(16)12-20;/h3-6,13,16-17,19H,7-12H2,1-2H3;1H/t16-,17+;
InChIKeyAQDXRQXYMQQXFL-OKZTUQRJSA-N
XLogP2.53
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.88
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-bromophenyl)ethanone;hydrochloride
CID 120658448
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66211397
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-bromophenyl)ethanone
CID 66212767
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-methoxyphenyl)ethanone
CID 66213547
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-butylphenyl)ethanone
CID 120657773
2-[4-(2-methylpropyl)phenyl]-1-piperazin-1-ylethanone
CID 82132922
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119491029
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone;hydrochloride
CID 120656067
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride
CID 119595026
1-[2-[4-(2-methylpropyl)phenyl]acetyl]piperidine-4-carboxamide
CID 51218966
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(3-iodophenyl)ethanone;hydrochloride
CID 120656765
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030

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]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride (CID 120659592) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;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]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride is CC(C)Cc1ccc(CC(=O)N2C[C@H]3CNC[C@H]3C2)cc1.Cl.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride?
The InChIKey is AQDXRQXYMQQXFL-OKZTUQRJSA-N. The full InChI is InChI=1S/C18H26N2O.ClH/c1-13(2)7-14-3-5-15(6-4-14)8-18(21)20-11-16-9-19-10-17(16)12-20;/h3-6,13,16-17,19H,7-12H2,1-2H3;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]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride has a molecular weight of 322.88 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 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]-2-[4-(2-methylpropyl)phenyl]ethanone;hydrochloride is sourced from PubChem (CID 120659592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).