(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide

C23H29N3O3 — CID 41038343

IUPAC(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
SMILESC[C@H](C(=O)N(C)Cc1ccccc1N1CCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H29N3O3/c1-16(26-22(28)18-10-4-5-11-19(18)23(26)29)21(27)24(2)15-17-9-3-6-12-20(17)25-13-7-8-14-25/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyPVCNRBFQNXVZPS-NEWSRXKRSA-N
MW395.50 g/mol
LogP2.58
Rot. Bonds5

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

(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide (PubChem CID 41038343) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
PubChem CID41038343
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
SMILESC[C@H](C(=O)N(C)Cc1ccccc1N1CCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C23H29N3O3/c1-16(26-22(28)18-10-4-5-11-19(18)23(26)29)21(27)24(2)15-17-9-3-6-12-20(17)25-13-7-8-14-25/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1
InChIKeyPVCNRBFQNXVZPS-NEWSRXKRSA-N
XLogP2.58
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
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

(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11927726
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzhydryl-N-methylpropanamide
CID 6599016
N-methyl-2-(2-methyl-4-oxoquinazolin-3-yl)-N-[(2-piperidin-1-ylphenyl)methyl]propanamide
CID 43072701
2-chloro-N-[1-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-1-oxopropan-2-yl]benzamide
CID 51233297
2-amino-N-methyl-2-(4-methylphenyl)-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 120669435
cis-(1R,3S)-3-amino-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclohexane-1-carboxamide
CID 124685790
N-[(2,3-dimethoxyphenyl)methyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N,4-dimethylpentanamide
CID 42987476
2-(benzylcarbamoylamino)-N,3-dimethyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]butanamide
CID 78863297
1-hydroxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]cyclopentane-1-carboxamide
CID 110907044
3-(2-bromophenyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide
CID 52669946
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 98347786
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7815785

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide?
The IUPAC name of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide (CID 41038343) is (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide.
What is the SMILES notation for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide?
The canonical SMILES for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide is C[C@H](C(=O)N(C)Cc1ccccc1N1CCCC1)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide?
The InChIKey is PVCNRBFQNXVZPS-NEWSRXKRSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(26-22(28)18-10-4-5-11-19(18)23(26)29)21(27)24(2)15-17-9-3-6-12-20(17)25-13-7-8-14-25/h3-6,9,12,16,18-19H,7-8,10-11,13-15H2,1-2H3/t16-,18+,19+/m1/s1.
What are the key properties of (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide?
(2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]propanamide is sourced from PubChem (CID 41038343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).