(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C20H24N2O3 — CID 9281694

IUPAC(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C2CC2)cc1
InChIInChI=1S/C20H24N2O3/c1-25-16-10-6-14(7-11-16)12-21(15-8-9-15)13-22-19(23)17-4-2-3-5-18(17)20(22)24/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyJXEWVVVLAFSEGQ-QZTJIDSGSA-N
MW340.42 g/mol
LogP2.57
Rot. Bonds6

About (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 9281694) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID9281694
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOc1ccc(CN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C2CC2)cc1
InChIInChI=1S/C20H24N2O3/c1-25-16-10-6-14(7-11-16)12-21(15-8-9-15)13-22-19(23)17-4-2-3-5-18(17)20(22)24/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyJXEWVVVLAFSEGQ-QZTJIDSGSA-N
XLogP2.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.57
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

1-benzyl-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]imidazolidine-2,4,5-trione
CID 9281729
2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-nitroisoindole-1,3-dione
CID 9281547
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281596
(5R)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-5-methyl-1-(4-methylphenyl)imidazolidine-2,4-dione
CID 9281583
(3aS,7aS)-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11918745
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-1,3-benzoxazol-2-one
CID 27374839
2-[4-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]butyl]isoindole-1,3-dione
CID 18088542
(3aR,7aS)-2-[(4-methoxyanilino)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 749597
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 7772207
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 9281789
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440
1-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-4-(4-methoxyphenyl)tetrazole-5-thione
CID 9281553

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 9281694) is (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COc1ccc(CN(CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)C2CC2)cc1.
What is the InChIKey of (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JXEWVVVLAFSEGQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-25-16-10-6-14(7-11-16)12-21(15-8-9-15)13-22-19(23)17-4-2-3-5-18(17)20(22)24/h2-3,6-7,10-11,15,17-18H,4-5,8-9,12-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 340.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 9281694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).