(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide

C22H27N3O3 — CID 129419276

IUPAC(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H27N3O3/c1-15(25-21(27)18-7-3-4-8-19(18)22(25)28)20(26)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,9-12,15,18-19H,2,5-8,13-14H2,1H3,(H,23,26)/t15-,18-,19-/m1/s1
InChIKeyMOPDRTGAYRIKEN-ATZDWAIDSA-N
MW381.48 g/mol
LogP2.96
Rot. Bonds4

About (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide (PubChem CID 129419276) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
PubChem CID129419276
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C22H27N3O3/c1-15(25-21(27)18-7-3-4-8-19(18)22(25)28)20(26)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,9-12,15,18-19H,2,5-8,13-14H2,1H3,(H,23,26)/t15-,18-,19-/m1/s1
InChIKeyMOPDRTGAYRIKEN-ATZDWAIDSA-N
XLogP2.96
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[4-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 124838379
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2S)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9329114
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 6599964
(2S)-N-[4-(azepan-1-yl)phenyl]-2-chloropropanamide
CID 51869081
(2R)-2-amino-N-(4-piperidin-1-ylphenyl)propanamide
CID 54996178
(2R)-2-amino-N-[4-(azepan-1-yl)phenyl]-3-methylbutanamide
CID 79011906
(2S)-2-[(3R)-3-methylpiperidin-1-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 41157173
N-(4-chlorophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 86932275
N-(4-bromophenyl)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 112783852

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide?
The IUPAC name of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide (CID 129419276) is (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(N2CCCCC2)cc1)N1C(=O)[C@@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide?
The InChIKey is MOPDRTGAYRIKEN-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(25-21(27)18-7-3-4-8-19(18)22(25)28)20(26)23-16-9-11-17(12-10-16)24-13-5-2-6-14-24/h3-4,9-12,15,18-19H,2,5-8,13-14H2,1H3,(H,23,26)/t15-,18-,19-/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide?
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 129419276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).