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

C31H48N4O2 — CID 155979188

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

IUPAC(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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(Cc4ccc(C(C)(C)C)cc4)CC3)CC(=O)N2C1
InChIInChI=1S/C31H48N4O2/c1-30(2,3)25-12-10-24(11-13-25)21-34-16-14-31(15-17-34)19-28(36)35-22-26(18-27(35)29(37)32-31)33(4)20-23-8-6-5-7-9-23/h10-13,23,26-27H,5-9,14-22H2,1-4H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyYZVSRSITQAMYHL-SVBPBHIXSA-N
MW508.75 g/mol
LogP4.32
Rot. Bonds5

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

(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979188) has the molecular formula C31H48N4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979188
Molecular FormulaC31H48N4O2
Molecular Weight508.75 g/mol
Exact Mass508.38
IUPAC Name(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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(Cc4ccc(C(C)(C)C)cc4)CC3)CC(=O)N2C1
InChIInChI=1S/C31H48N4O2/c1-30(2,3)25-12-10-24(11-13-25)21-34-16-14-31(15-17-34)19-28(36)35-22-26(18-27(35)29(37)32-31)33(4)20-23-8-6-5-7-9-23/h10-13,23,26-27H,5-9,14-22H2,1-4H3,(H,32,37)/t26-,27-/m0/s1
InChIKeyYZVSRSITQAMYHL-SVBPBHIXSA-N
XLogP4.32
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979188) is (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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(Cc4ccc(C(C)(C)C)cc4)CC3)CC(=O)N2C1.
What is the InChIKey of (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is YZVSRSITQAMYHL-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H48N4O2/c1-30(2,3)25-12-10-24(11-13-25)21-34-16-14-31(15-17-34)19-28(36)35-22-26(18-27(35)29(37)32-31)33(4)20-23-8-6-5-7-9-23/h10-13,23,26-27H,5-9,14-22H2,1-4H3,(H,32,37)/t26-,27-/m0/s1.
What are the key properties of (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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 508.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-1'-[(4-tert-butylphenyl)methyl]-8-[cyclohexylmethyl(methyl)amino]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 155979188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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