[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride

C20H28ClN3O2 — CID 120656131

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3C[C@H]4CNC[C@H]4C3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-14-4-6-15(7-5-14)19(24)22-8-2-3-16(11-22)20(25)23-12-17-9-21-10-18(17)13-23;/h4-7,16-18,21H,2-3,8-13H2,1H3;1H/t16?,17-,18+;
InChIKeyFBMLHDJARAEZDB-KUZYQSSXSA-N
MW377.92 g/mol
LogP1.95
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride (PubChem CID 120656131) has the molecular formula C20H28ClN3O2 and a molecular weight of 377.92 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
PubChem CID120656131
Molecular FormulaC20H28ClN3O2
Molecular Weight377.92 g/mol
Exact Mass377.19
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
SMILESCc1ccc(C(=O)N2CCCC(C(=O)N3C[C@H]4CNC[C@H]4C3)C2)cc1.Cl
InChIInChI=1S/C20H27N3O2.ClH/c1-14-4-6-15(7-5-14)19(24)22-8-2-3-16(11-22)20(25)23-12-17-9-21-10-18(17)13-23;/h4-7,16-18,21H,2-3,8-13H2,1H3;1H/t16?,17-,18+;
InChIKeyFBMLHDJARAEZDB-KUZYQSSXSA-N
XLogP1.95
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.92
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120658105
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 120658106
(3S)-1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136477
[4-(methylamino)piperidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 119563251
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 119412708
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342
methyl (3S)-1-(4-methylbenzoyl)piperidine-3-carboxylate
CID 78919310
methyl 1-[1-(4-methylbenzoyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 47027047
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
N-[(4-hydroxypyrrolidin-3-yl)methyl]-1-(4-methylbenzoyl)piperidine-3-carboxamide;hydrochloride
CID 120948550
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-[1-(4-methylbenzoyl)piperidin-3-yl]methanone
CID 139006941
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride (CID 120656131) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride is Cc1ccc(C(=O)N2CCCC(C(=O)N3C[C@H]4CNC[C@H]4C3)C2)cc1.Cl.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
The InChIKey is FBMLHDJARAEZDB-KUZYQSSXSA-N. The full InChI is InChI=1S/C20H27N3O2.ClH/c1-14-4-6-15(7-5-14)19(24)22-8-2-3-16(11-22)20(25)23-12-17-9-21-10-18(17)13-23;/h4-7,16-18,21H,2-3,8-13H2,1H3;1H/t16?,17-,18+;.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride has a molecular weight of 377.92 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120656131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).