N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide

C22H23N3O5 — CID 124727164

IUPACN-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)c2ccco2)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H23N3O5/c1-13(25-21(28)16-8-2-3-9-17(16)22(25)29)19(26)23-14-6-4-7-15(12-14)24-20(27)18-10-5-11-30-18/h4-7,10-13,16-17H,2-3,8-9H2,1H3,(H,23,26)(H,24,27)/t13-,16-,17-/m1/s1
InChIKeyCPCCSNBQINACSN-KBRIMQKVSA-N
MW409.44 g/mol
LogP3.03
Rot. Bonds5

About N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide

N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide (PubChem CID 124727164) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide
PubChem CID124727164
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC NameN-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide
SMILESC[C@H](C(=O)Nc1cccc(NC(=O)c2ccco2)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C22H23N3O5/c1-13(25-21(28)16-8-2-3-9-17(16)22(25)29)19(26)23-14-6-4-7-15(12-14)24-20(27)18-10-5-11-30-18/h4-7,10-13,16-17H,2-3,8-9H2,1H3,(H,23,26)(H,24,27)/t13-,16-,17-/m1/s1
InChIKeyCPCCSNBQINACSN-KBRIMQKVSA-N
XLogP3.03
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[3-[[(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide
CID 51485803
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-(3-methylsulfanylphenyl)propanamide
CID 86932995
N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
(2S)-N-(4-tert-butylphenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 87040065
N-[3-[[(2S)-oxolane-2-carbonyl]amino]phenyl]furan-2-carboxamide
CID 860518
[(2R)-1-anilino-1-oxopropan-2-yl] (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572813
N-[4-(difluoromethoxy)phenyl]-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932277
N-[3-[(3-acetamidophenyl)carbamoyl]phenyl]furan-2-carboxamide
CID 27244358
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
N-(5-chloro-2-fluorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112762151
N-[3-(2-ethylpiperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 78793816

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide (CID 124727164) is N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide is C[C@H](C(=O)Nc1cccc(NC(=O)c2ccco2)c1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O.
What is the InChIKey of N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide?
The InChIKey is CPCCSNBQINACSN-KBRIMQKVSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(25-21(28)16-8-2-3-9-17(16)22(25)29)19(26)23-14-6-4-7-15(12-14)24-20(27)18-10-5-11-30-18/h4-7,10-13,16-17H,2-3,8-9H2,1H3,(H,23,26)(H,24,27)/t13-,16-,17-/m1/s1.
What are the key properties of N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide?
N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide has a molecular weight of 409.44 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyl]amino]phenyl]furan-2-carboxamide is sourced from PubChem (CID 124727164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).