(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C21H26N2O3 — CID 124526412

IUPAC(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1
InChIInChI=1S/C21H26N2O3/c1-14-10-12-22(13-11-14)19(24)15-6-8-16(9-7-15)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,14,17-18H,2-5,10-13H2,1H3/t17-,18-/m0/s1
InChIKeyQMZWYCVQYOJCNM-ROUUACIJSA-N
MW354.45 g/mol
LogP3.24
Rot. Bonds2

About (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 124526412) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID124526412
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCC1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1
InChIInChI=1S/C21H26N2O3/c1-14-10-12-22(13-11-14)19(24)15-6-8-16(9-7-15)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,14,17-18H,2-5,10-13H2,1H3/t17-,18-/m0/s1
InChIKeyQMZWYCVQYOJCNM-ROUUACIJSA-N
XLogP3.24
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6R,7R)-4-[4-(4-methylpiperidine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23375629
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
(4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 723102
(3aR,7aS)-2-[4-[(Z)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7659267
propan-2-yl 4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2179451
1-methyl-5-[(4S)-4-methylazepane-1-carbonyl]pyridin-2-one
CID 95591235
(3aR,7aR)-2-[4-[4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124766153
2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-1,1-dioxo-1,2-thiazolidin-3-one
CID 20996542
1-[4-[4-(4-methylpiperidine-1-carbonyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 172887332
4-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7438754
(4-methylazepan-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 84581680
[4-(chloromethyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63622830

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 124526412) is (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CC1CCN(C(=O)c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)CC1.
What is the InChIKey of (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is QMZWYCVQYOJCNM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-14-10-12-22(13-11-14)19(24)15-6-8-16(9-7-15)23-20(25)17-4-2-3-5-18(17)21(23)26/h6-9,14,17-18H,2-5,10-13H2,1H3/t17-,18-/m0/s1.
What are the key properties of (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[4-(4-methylpiperidine-1-carbonyl)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 124526412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).