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

C18H23BrClN3O2 — CID 120660043

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C(C1CCCN1C(=O)c1ccc(Br)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H22BrN3O2.ClH/c19-15-5-3-12(4-6-15)17(23)22-7-1-2-16(22)18(24)21-10-13-8-20-9-14(13)11-21;/h3-6,13-14,16,20H,1-2,7-11H2;1H/t13-,14+,16?;
InChIKeyCFNDJWAGYZHRIW-DNCNHEBUSA-N
MW428.76 g/mol
LogP2.15
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride (PubChem CID 120660043) has the molecular formula C18H23BrClN3O2 and a molecular weight of 428.76 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-bromobenzoyl)pyrrolidin-2-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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
PubChem CID120660043
Molecular FormulaC18H23BrClN3O2
Molecular Weight428.76 g/mol
Exact Mass427.07
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride
SMILESCl.O=C(C1CCCN1C(=O)c1ccc(Br)cc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C18H22BrN3O2.ClH/c19-15-5-3-12(4-6-15)17(23)22-7-1-2-16(22)18(24)21-10-13-8-20-9-14(13)11-21;/h3-6,13-14,16,20H,1-2,7-11H2;1H/t13-,14+,16?;
InChIKeyCFNDJWAGYZHRIW-DNCNHEBUSA-N
XLogP2.15
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.76
LogP ≤ 52.15
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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-bromobenzoyl)pyrrolidin-2-yl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 86804882
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(5-nitrothiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 120656988
[1-(4-bromobenzoyl)pyrrolidin-2-yl]-phenylmethanone
CID 110357643
[(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
[(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
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120657949
[(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
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
1-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]piperidin-1-yl]propan-1-one
CID 120655551
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985

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-bromobenzoyl)pyrrolidin-2-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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride (CID 120660043) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-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-bromobenzoyl)pyrrolidin-2-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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride is Cl.O=C(C1CCCN1C(=O)c1ccc(Br)cc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride?
The InChIKey is CFNDJWAGYZHRIW-DNCNHEBUSA-N. The full InChI is InChI=1S/C18H22BrN3O2.ClH/c19-15-5-3-12(4-6-15)17(23)22-7-1-2-16(22)18(24)21-10-13-8-20-9-14(13)11-21;/h3-6,13-14,16,20H,1-2,7-11H2;1H/t13-,14+,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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride has a molecular weight of 428.76 g/mol, XLogP of 2.15, 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-bromobenzoyl)pyrrolidin-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120660043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).