3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

C25H33N3O3 — CID 125043959

IUPAC3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1
InChIInChI=1S/C25H33N3O3/c1-17-6-5-14-27(16-17)20-11-9-19(10-12-20)18(2)26-23(29)13-15-28-24(30)21-7-3-4-8-22(21)25(28)31/h3-4,9-12,17-18,21-22H,5-8,13-16H2,1-2H3,(H,26,29)/t17-,18-,21-,22+/m0/s1
InChIKeyBHFQACFUBDFDGJ-YHDSQAASSA-N
MW423.56 g/mol
LogP3.44
Rot. Bonds6

About 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide

3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (PubChem CID 125043959) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
PubChem CID125043959
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
SMILESC[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1
InChIInChI=1S/C25H33N3O3/c1-17-6-5-14-27(16-17)20-11-9-19(10-12-20)18(2)26-23(29)13-15-28-24(30)21-7-3-4-8-22(21)25(28)31/h3-4,9-12,17-18,21-22H,5-8,13-16H2,1-2H3,(H,26,29)/t17-,18-,21-,22+/m0/s1
InChIKeyBHFQACFUBDFDGJ-YHDSQAASSA-N
XLogP3.44
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]propanamide
CID 8500657
3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132654688
2-(1-methylpiperidin-4-yl)-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 99970017
3-(4-methylphenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125042550
3-(4-methylphenyl)sulfanyl-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 132660585
3-(3,4-dichlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 133220736
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
3-(2-fluorophenyl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 100513980
3-(3,4-dimethoxyphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 125044041
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1S)-1-(4-chlorophenyl)ethyl]propanamide
CID 8751728

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The IUPAC name of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide (CID 125043959) is 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide.
What is the SMILES notation for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The canonical SMILES for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)CCN3C(=O)[C@H]4CC=CC[C@H]4C3=O)cc2)C1.
What is the InChIKey of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
The InChIKey is BHFQACFUBDFDGJ-YHDSQAASSA-N. The full InChI is InChI=1S/C25H33N3O3/c1-17-6-5-14-27(16-17)20-11-9-19(10-12-20)18(2)26-23(29)13-15-28-24(30)21-7-3-4-8-22(21)25(28)31/h3-4,9-12,17-18,21-22H,5-8,13-16H2,1-2H3,(H,26,29)/t17-,18-,21-,22+/m0/s1.
What are the key properties of 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide?
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide is sourced from PubChem (CID 125043959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).