2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H29N3O5 — CID 23852138

IUPAC2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN(CC1CCCO1)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H29N3O5/c27-20-16-7-1-2-8-17(16)21(28)25(20)13-24(12-15-6-5-11-31-15)14-26-22(29)18-9-3-4-10-19(18)23(26)30/h1-4,15-19H,5-14H2
InChIKeyHYAJCCBNSJQSKQ-UHFFFAOYSA-N
MW427.50 g/mol
LogP1.28
Rot. Bonds6

About 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23852138) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23852138
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2CC=CCC2C(=O)N1CN(CC1CCCO1)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C23H29N3O5/c27-20-16-7-1-2-8-17(16)21(28)25(20)13-24(12-15-6-5-11-31-15)14-26-22(29)18-9-3-4-10-19(18)23(26)30/h1-4,15-19H,5-14H2
InChIKeyHYAJCCBNSJQSKQ-UHFFFAOYSA-N
XLogP1.28
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aR)-2-[[(2R)-oxolan-2-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7127018
1-[(2R)-oxan-2-yl]-N,N-bis[[(2R)-oxolan-2-yl]methyl]methanamine
CID 124860098
(3aS,7aS)-2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11909115
2-[[bis(oxolan-2-ylmethyl)amino]methyl]phthalazin-1-one
CID 47060692
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6552529
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98121520
2-[2-[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]ethyl]isoindole-1,3-dione
CID 8926032
8-methyl-3-[[[(2R)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 26012278
(3aS,6aR)-2-benzyl-5-[[(2R)-oxolan-2-yl]methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 126422720
N,N-dimethyl-1-[(2S)-oxolan-2-yl]methanamine
CID 89026085
ethane;N-iodo-N-methyl-1-(oxolan-2-yl)methanamine
CID 162765999
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081

Frequently Asked Questions

What is the IUPAC name of 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23852138) is 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1C2CC=CCC2C(=O)N1CN(CC1CCCO1)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is HYAJCCBNSJQSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c27-20-16-7-1-2-8-17(16)21(28)25(20)13-24(12-15-6-5-11-31-15)14-26-22(29)18-9-3-4-10-19(18)23(26)30/h1-4,15-19H,5-14H2.
What are the key properties of 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 427.50 g/mol, XLogP of 1.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl-(oxolan-2-ylmethyl)amino]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23852138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).