Skip to content

(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

C24H40N6O2 — CID 155979032

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCCn1ccnc1CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C24H40N6O2/c1-6-29-12-9-25-20(29)16-28-10-7-24(8-11-28)14-21(31)30-15-18(13-19(30)22(32)26-24)27(5)17-23(2,3)4/h9,12,18-19H,6-8,10-11,13-17H2,1-5H3,(H,26,32)/t18-,19-/m0/s1
InChIKeyXLKPUMKLXIOHKR-OALUTQOASA-N
MW444.62 g/mol
LogP1.70
Rot. Bonds5

About (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979032) has the molecular formula C24H40N6O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione.

Molecular Properties

Compound Name(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979032
Molecular FormulaC24H40N6O2
Molecular Weight444.62 g/mol
Exact Mass444.32
IUPAC Name(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCCn1ccnc1CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C24H40N6O2/c1-6-29-12-9-25-20(29)16-28-10-7-24(8-11-28)14-21(31)30-15-18(13-19(30)22(32)26-24)27(5)17-23(2,3)4/h9,12,18-19H,6-8,10-11,13-17H2,1-5H3,(H,26,32)/t18-,19-/m0/s1
InChIKeyXLKPUMKLXIOHKR-OALUTQOASA-N
XLogP1.70
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The IUPAC name of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979032) is (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione.
What is the SMILES notation for (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The canonical SMILES for (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is CCn1ccnc1CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2.
What is the InChIKey of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is XLKPUMKLXIOHKR-OALUTQOASA-N. The full InChI is InChI=1S/C24H40N6O2/c1-6-29-12-9-25-20(29)16-28-10-7-24(8-11-28)14-21(31)30-15-18(13-19(30)22(32)26-24)27(5)17-23(2,3)4/h9,12,18-19H,6-8,10-11,13-17H2,1-5H3,(H,26,32)/t18-,19-/m0/s1.
What are the key properties of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione has a molecular weight of 444.62 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(1-ethylimidazol-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is sourced from PubChem (CID 155979032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.