(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide

C20H19N3O3 — CID 51513126

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cnc2ccccc2c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H19N3O3/c1-12(23-19(25)15-7-3-4-8-16(15)20(23)26)18(24)22-14-10-13-6-2-5-9-17(13)21-11-14/h2-6,9-12,15-16H,7-8H2,1H3,(H,22,24)/t12-,15-,16+/m0/s1
InChIKeyGYZILDIQPGRLAT-VBNZEHGJSA-N
MW349.39 g/mol
LogP2.51
Rot. Bonds3

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide (PubChem CID 51513126) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
PubChem CID51513126
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
SMILESC[C@@H](C(=O)Nc1cnc2ccccc2c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H19N3O3/c1-12(23-19(25)15-7-3-4-8-16(15)20(23)26)18(24)22-14-10-13-6-2-5-9-17(13)21-11-14/h2-6,9-12,15-16H,7-8H2,1H3,(H,22,24)/t12-,15-,16+/m0/s1
InChIKeyGYZILDIQPGRLAT-VBNZEHGJSA-N
XLogP2.51
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)propanamide
CID 98420908
(2S)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-quinolin-3-ylpropanamide
CID 34031140
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide
CID 31030904
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 31520227
2-chloro-N-quinolin-3-ylpropanamide
CID 43346759
(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-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-fluorophenyl)propanamide
CID 11918816
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-tert-butylphenyl)propanamide
CID 7610862
(2S)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-6-ylpropanamide
CID 98123588
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-phenylphenyl)propanamide
CID 17393805
(2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 129419276

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide (CID 51513126) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide is C[C@@H](C(=O)Nc1cnc2ccccc2c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide?
The InChIKey is GYZILDIQPGRLAT-VBNZEHGJSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-12(23-19(25)15-7-3-4-8-16(15)20(23)26)18(24)22-14-10-13-6-2-5-9-17(13)21-11-14/h2-6,9-12,15-16H,7-8H2,1H3,(H,22,24)/t12-,15-,16+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide has a molecular weight of 349.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-quinolin-3-ylpropanamide is sourced from PubChem (CID 51513126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).