3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide

C21H29N3O4 — CID 11932186

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC[C@@H](c1ccco1)N1CCCC1
InChIInChI=1S/C21H29N3O4/c25-19(9-12-24-20(26)15-6-1-2-7-16(15)21(24)27)22-14-17(18-8-5-13-28-18)23-10-3-4-11-23/h5,8,13,15-17H,1-4,6-7,9-12,14H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyIBRFLBSZPFHWTB-ULQDDVLXSA-N
MW387.48 g/mol
LogP2.10
Rot. Bonds7

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide (PubChem CID 11932186) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
PubChem CID11932186
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
SMILESO=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC[C@@H](c1ccco1)N1CCCC1
InChIInChI=1S/C21H29N3O4/c25-19(9-12-24-20(26)15-6-1-2-7-16(15)21(24)27)22-14-17(18-8-5-13-28-18)23-10-3-4-11-23/h5,8,13,15-17H,1-4,6-7,9-12,14H2,(H,22,25)/t15-,16-,17-/m0/s1
InChIKeyIBRFLBSZPFHWTB-ULQDDVLXSA-N
XLogP2.10
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 60636600
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 93157841
3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[(2R)-2-(furan-2-yl)-2-morpholin-4-ylethyl]propanamide
CID 98485288
3-cyclopentylsulfonyl-N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ylethyl]propanamide
CID 51953240
N-[2-(azepan-1-yl)-2-(furan-2-yl)ethyl]butanamide
CID 112503325
4-chloro-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]butanamide
CID 55204450
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]cyclohexanecarboxamide
CID 18161471
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]cyclopropanecarboxamide
CID 7780302
N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-phenylpropanamide
CID 7780304
3-acetamido-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 110353373
3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(R)-furan-2-yl(phenyl)methyl]propanamide
CID 8928284
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]propanamide
CID 11934924

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide (CID 11932186) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide is O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)NC[C@@H](c1ccco1)N1CCCC1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?
The InChIKey is IBRFLBSZPFHWTB-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-19(9-12-24-20(26)15-6-1-2-7-16(15)21(24)27)22-14-17(18-8-5-13-28-18)23-10-3-4-11-23/h5,8,13,15-17H,1-4,6-7,9-12,14H2,(H,22,25)/t15-,16-,17-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide has a molecular weight of 387.48 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide is sourced from PubChem (CID 11932186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).