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

C26H40N4O2S — CID 155979200

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

IUPAC(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCc1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)CC4CCCCC4)C[C@H]2C(=O)N3)s1
InChIInChI=1S/C26H40N4O2S/c1-19-8-9-22(33-19)18-29-12-10-26(11-13-29)15-24(31)30-17-21(14-23(30)25(32)27-26)28(2)16-20-6-4-3-5-7-20/h8-9,20-21,23H,3-7,10-18H2,1-2H3,(H,27,32)/t21-,23-/m0/s1
InChIKeyGDKBIKDHRGNVHA-GMAHTHKFSA-N
MW472.70 g/mol
LogP3.39
Rot. Bonds5

About (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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 155979200) has the molecular formula C26H40N4O2S and a molecular weight of 472.70 g/mol. Its IUPAC name is (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979200
Molecular FormulaC26H40N4O2S
Molecular Weight472.70 g/mol
Exact Mass472.29
IUPAC Name(8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCc1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)CC4CCCCC4)C[C@H]2C(=O)N3)s1
InChIInChI=1S/C26H40N4O2S/c1-19-8-9-22(33-19)18-29-12-10-26(11-13-29)15-24(31)30-17-21(14-23(30)25(32)27-26)28(2)16-20-6-4-3-5-7-20/h8-9,20-21,23H,3-7,10-18H2,1-2H3,(H,27,32)/t21-,23-/m0/s1
InChIKeyGDKBIKDHRGNVHA-GMAHTHKFSA-N
XLogP3.39
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.70
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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

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Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979200) is (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-2-yl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is Cc1ccc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)CC4CCCCC4)C[C@H]2C(=O)N3)s1.
What is the InChIKey of (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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 GDKBIKDHRGNVHA-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H40N4O2S/c1-19-8-9-22(33-19)18-29-12-10-26(11-13-29)15-24(31)30-17-21(14-23(30)25(32)27-26)28(2)16-20-6-4-3-5-7-20/h8-9,20-21,23H,3-7,10-18H2,1-2H3,(H,27,32)/t21-,23-/m0/s1.
What are the key properties of (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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 472.70 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-[cyclohexylmethyl(methyl)amino]-1'-[(5-methylthiophen-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 155979200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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