N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide

C17H22ClN3O2 — CID 120658394

IUPACN-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O2/c18-15-5-3-12(4-6-15)17(23)20-7-1-2-16(22)21-10-13-8-19-9-14(13)11-21/h3-6,13-14,19H,1-2,7-11H2,(H,20,23)/t13-,14+
InChIKeyCBOSJHGTGQENIW-OKILXGFUSA-N
MW335.83 g/mol
LogP1.53
Rot. Bonds5

About N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide

N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide (PubChem CID 120658394) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
PubChem CID120658394
Molecular FormulaC17H22ClN3O2
Molecular Weight335.83 g/mol
Exact Mass335.14
IUPAC NameN-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide
SMILESO=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClN3O2/c18-15-5-3-12(4-6-15)17(23)20-7-1-2-16(22)21-10-13-8-19-9-14(13)11-21/h3-6,13-14,19H,1-2,7-11H2,(H,20,23)/t13-,14+
InChIKeyCBOSJHGTGQENIW-OKILXGFUSA-N
XLogP1.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide with MolForge

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Related Compounds

N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-4-chlorobenzamide;hydrochloride
CID 119411425
4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
CID 119471862
4-chloro-N-[4-oxo-4-(pyrrolidin-3-ylamino)butyl]benzamide
CID 119451983
4-chloro-N-[4-oxo-4-(4-phenylpiperidin-1-yl)butyl]benzamide
CID 39582079
4-chloro-N-[4-(cyclopropylmethylamino)-4-oxobutyl]benzamide
CID 46541860
4-chloro-N-[4-[4-[methyl(methylsulfonyl)amino]piperidin-1-yl]-4-oxobutyl]benzamide
CID 48734491
N-[4-(4-amino-3,3-dimethylpiperidin-1-yl)-4-oxobutyl]-4-chlorobenzamide
CID 120816986
N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
N-[1-[4-[(4-chlorobenzoyl)amino]butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512458
4-fluoro-N-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]benzamide
CID 110903684
4-chloro-N-[4-[methyl(pyrrolidin-3-yl)amino]-4-oxobutyl]benzamide;hydrochloride
CID 119552421

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide?
The IUPAC name of N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide (CID 120658394) is N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide.
What is the SMILES notation for N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide?
The canonical SMILES for N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide is O=C(NCCCC(=O)N1C[C@H]2CNC[C@H]2C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide?
The InChIKey is CBOSJHGTGQENIW-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c18-15-5-3-12(4-6-15)17(23)20-7-1-2-16(22)21-10-13-8-19-9-14(13)11-21/h3-6,13-14,19H,1-2,7-11H2,(H,20,23)/t13-,14+.
What are the key properties of N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide?
N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide has a molecular weight of 335.83 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-oxobutyl]-4-chlorobenzamide is sourced from PubChem (CID 120658394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).