[(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

C19H25Cl2N3O2 — CID 120658105

IUPAC[(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
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2C[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C19H24ClN3O2.ClH/c20-17-5-3-13(4-6-17)18(24)22-7-1-2-14(10-22)19(25)23-11-15-8-21-9-16(15)12-23;/h3-6,14-16,21H,1-2,7-12H2;1H/t14?,15-,16+;
InChIKeyNMYBWGRHZUIRIV-XSEGPNBXSA-N
MW398.33 g/mol
LogP2.29
Rot. Bonds2

About [(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

[(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 (PubChem CID 120658105) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 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-chlorobenzoyl)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-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride
PubChem CID120658105
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name[(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
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2C[C@H]3CNC[C@H]3C2)C1
InChIInChI=1S/C19H24ClN3O2.ClH/c20-17-5-3-13(4-6-17)18(24)22-7-1-2-14(10-22)19(25)23-11-15-8-21-9-16(15)12-23;/h3-6,14-16,21H,1-2,7-12H2;1H/t14?,15-,16+;
InChIKeyNMYBWGRHZUIRIV-XSEGPNBXSA-N
XLogP2.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 52.29
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-chlorobenzoyl)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
CID 120658106
[(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
[1-(4-chlorobenzoyl)piperidin-3-yl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 42908642
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-chlorobenzoyl)piperidin-3-yl]methanone
CID 119410324
[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769153
1-(4-chlorobenzoyl)-N-pyrrolidin-3-ylpiperidine-3-carboxamide;hydrochloride
CID 119450711
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 936701
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
[(3S)-1-(4-chlorobenzoyl)piperidin-3-yl]-[(2S)-2-phenylpyrrolidin-1-yl]methanone
CID 32820227
(3R)-1-(4-chlorobenzoyl)-N-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 8713114
1-(4-chlorobenzoyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 42943350
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31489709

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-chlorobenzoyl)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-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride (CID 120658105) is [(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.
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-chlorobenzoyl)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-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride is Cl.O=C(c1ccc(Cl)cc1)N1CCCC(C(=O)N2C[C@H]3CNC[C@H]3C2)C1.
What is the InChIKey of [(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?
The InChIKey is NMYBWGRHZUIRIV-XSEGPNBXSA-N. The full InChI is InChI=1S/C19H24ClN3O2.ClH/c20-17-5-3-13(4-6-17)18(24)22-7-1-2-14(10-22)19(25)23-11-15-8-21-9-16(15)12-23;/h3-6,14-16,21H,1-2,7-12H2;1H/t14?,15-,16+;.
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-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride?
[(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 has a molecular weight of 398.33 g/mol, XLogP of 2.29, 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-chlorobenzoyl)piperidin-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).