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

C24H38N6O2 — CID 155979009

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

IUPAC(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCN(CC1CCCCC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ncc[nH]4)CC3)CC(=O)N2C1
InChIInChI=1S/C24H38N6O2/c1-28(15-18-5-3-2-4-6-18)19-13-20-23(32)27-24(14-22(31)30(20)16-19)7-11-29(12-8-24)17-21-25-9-10-26-21/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)(H,27,32)/t19-,20-/m0/s1
InChIKeyGSMXPXOVGGVMRK-PMACEKPBSA-N
MW442.61 g/mol
LogP1.75
Rot. Bonds5

About (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979009) has the molecular formula C24H38N6O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979009
Molecular FormulaC24H38N6O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Name(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCN(CC1CCCCC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ncc[nH]4)CC3)CC(=O)N2C1
InChIInChI=1S/C24H38N6O2/c1-28(15-18-5-3-2-4-6-18)19-13-20-23(32)27-24(14-22(31)30(20)16-19)7-11-29(12-8-24)17-21-25-9-10-26-21/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)(H,27,32)/t19-,20-/m0/s1
InChIKeyGSMXPXOVGGVMRK-PMACEKPBSA-N
XLogP1.75
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979009) is (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is CN(CC1CCCCC1)[C@H]1C[C@H]2C(=O)NC3(CCN(Cc4ncc[nH]4)CC3)CC(=O)N2C1.
What is the InChIKey of (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is GSMXPXOVGGVMRK-PMACEKPBSA-N. The full InChI is InChI=1S/C24H38N6O2/c1-28(15-18-5-3-2-4-6-18)19-13-20-23(32)27-24(14-22(31)30(20)16-19)7-11-29(12-8-24)17-21-25-9-10-26-21/h9-10,18-20H,2-8,11-17H2,1H3,(H,25,26)(H,27,32)/t19-,20-/m0/s1.
What are the key properties of (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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 442.61 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-(1H-imidazol-2-ylmethyl)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 155979009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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