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

C22H40N4O2 — CID 155979028

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

IUPAC(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCC(C)CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C22H40N4O2/c1-16(2)13-25-9-7-22(8-10-25)12-19(27)26-14-17(11-18(26)20(28)23-22)24(6)15-21(3,4)5/h16-18H,7-15H2,1-6H3,(H,23,28)/t17-,18-/m0/s1
InChIKeyJZUYWWYWXGZTQF-ROUUACIJSA-N
MW392.59 g/mol
LogP1.94
Rot. Bonds4

About (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979028) has the molecular formula C22H40N4O2 and a molecular weight of 392.59 g/mol. Its IUPAC name is (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979028
Molecular FormulaC22H40N4O2
Molecular Weight392.59 g/mol
Exact Mass392.32
IUPAC Name(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCC(C)CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C22H40N4O2/c1-16(2)13-25-9-7-22(8-10-25)12-19(27)26-14-17(11-18(26)20(28)23-22)24(6)15-21(3,4)5/h16-18H,7-15H2,1-6H3,(H,23,28)/t17-,18-/m0/s1
InChIKeyJZUYWWYWXGZTQF-ROUUACIJSA-N
XLogP1.94
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979028) is (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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'-(2-methylpropyl)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'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is CC(C)CN1CCC2(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'-(2-methylpropyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is JZUYWWYWXGZTQF-ROUUACIJSA-N. The full InChI is InChI=1S/C22H40N4O2/c1-16(2)13-25-9-7-22(8-10-25)12-19(27)26-14-17(11-18(26)20(28)23-22)24(6)15-21(3,4)5/h16-18H,7-15H2,1-6H3,(H,23,28)/t17-,18-/m0/s1.
What are the key properties of (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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'-(2-methylpropyl)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 392.59 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-(2-methylpropyl)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 155979028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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