(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H29N3O2 — CID 11927726

IUPAC(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(Cc1ccccc1N1CCCCC1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H29N3O2/c1-23(16-25-21(26)18-10-4-5-11-19(18)22(25)27)15-17-9-3-6-12-20(17)24-13-7-2-8-14-24/h3-6,9,12,18-19H,2,7-8,10-11,13-16H2,1H3/t18-,19-/m0/s1
InChIKeyJYNYRVULAYMFLK-OALUTQOASA-N
MW367.49 g/mol
LogP3.02
Rot. Bonds5

About (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 11927726) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID11927726
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCN(Cc1ccccc1N1CCCCC1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O
InChIInChI=1S/C22H29N3O2/c1-23(16-25-21(26)18-10-4-5-11-19(18)22(25)27)15-17-9-3-6-12-20(17)24-13-7-2-8-14-24/h3-6,9,12,18-19H,2,7-8,10-11,13-16H2,1H3/t18-,19-/m0/s1
InChIKeyJYNYRVULAYMFLK-OALUTQOASA-N
XLogP3.02
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 11927726) is (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CN(Cc1ccccc1N1CCCCC1)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JYNYRVULAYMFLK-OALUTQOASA-N. The full InChI is InChI=1S/C22H29N3O2/c1-23(16-25-21(26)18-10-4-5-11-19(18)22(25)27)15-17-9-3-6-12-20(17)24-13-7-2-8-14-24/h3-6,9,12,18-19H,2,7-8,10-11,13-16H2,1H3/t18-,19-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 367.49 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 11927726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).