(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

C26H37F2N5O3 — CID 155979156

IUPAC(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCOc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCC(F)(F)CC4)C[C@H]2C(=O)N3)ccn1
InChIInChI=1S/C26H37F2N5O3/c1-31(19-3-6-26(27,28)7-4-19)20-14-21-24(35)30-25(15-23(34)33(21)17-20)8-11-32(12-9-25)16-18-5-10-29-22(13-18)36-2/h5,10,13,19-21H,3-4,6-9,11-12,14-17H2,1-2H3,(H,30,35)/t20-,21-/m0/s1
InChIKeyNZIPSLQMXIEITB-SFTDATJTSA-N
MW505.61 g/mol
LogP2.42
Rot. Bonds5

About (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione

(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (PubChem CID 155979156) has the molecular formula C26H37F2N5O3 and a molecular weight of 505.61 g/mol. Its IUPAC name is (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
PubChem CID155979156
Molecular FormulaC26H37F2N5O3
Molecular Weight505.61 g/mol
Exact Mass505.29
IUPAC Name(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
SMILESCOc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCC(F)(F)CC4)C[C@H]2C(=O)N3)ccn1
InChIInChI=1S/C26H37F2N5O3/c1-31(19-3-6-26(27,28)7-4-19)20-14-21-24(35)30-25(15-23(34)33(21)17-20)8-11-32(12-9-25)16-18-5-10-29-22(13-18)36-2/h5,10,13,19-21H,3-4,6-9,11-12,14-17H2,1-2H3,(H,30,35)/t20-,21-/m0/s1
InChIKeyNZIPSLQMXIEITB-SFTDATJTSA-N
XLogP2.42
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.61
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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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Related Compounds

4-[[(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1,5-dioxospiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1'-yl]methyl]benzonitrile
CID 155979146
(8S,9aS)-1'-[(3-methoxyphenyl)methyl]-8-[methyl-(1-methylpiperidin-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979209
(8S,9aS)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-8-[methyl(oxan-4-yl)amino]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979119
(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
(8S,9aS)-8-[2,2-dimethylpropyl(methyl)amino]-1'-[(4-methyl-3-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione
CID 155979029
(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
1-[(2-methoxy-4-pyridinyl)methyl]-4-methylsulfonylpiperazine
CID 171690317
[1-[(2-methoxy-4-pyridinyl)methyl]pyrrolidin-3-yl]methanamine
CID 62994364
N-[1-[(2-methoxy-4-pyridinyl)methyl]piperidin-3-yl]-N-methylpyrimidin-2-amine
CID 171995780
7-[(2-methoxy-4-pyridinyl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
CID 115948048
1-[(2-methoxy-4-pyridinyl)methyl]-6-methylpiperazine-2,5-dione
CID 64969916
1-[(2-methoxy-4-pyridinyl)methyl]-3-methylpiperidin-4-amine
CID 62993484

Frequently Asked Questions

What is the IUPAC name of (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione (CID 155979156) is (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione is COc1cc(CN2CCC3(CC2)CC(=O)N2C[C@@H](N(C)C4CCC(F)(F)CC4)C[C@H]2C(=O)N3)ccn1.
What is the InChIKey of (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
The InChIKey is NZIPSLQMXIEITB-SFTDATJTSA-N. The full InChI is InChI=1S/C26H37F2N5O3/c1-31(19-3-6-26(27,28)7-4-19)20-14-21-24(35)30-25(15-23(34)33(21)17-20)8-11-32(12-9-25)16-18-5-10-29-22(13-18)36-2/h5,10,13,19-21H,3-4,6-9,11-12,14-17H2,1-2H3,(H,30,35)/t20-,21-/m0/s1.
What are the key properties of (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)methyl]spiro[2,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-3,4'-piperidine]-1,5-dione?
(8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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 505.61 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9aS)-8-[(4,4-difluorocyclohexyl)-methylamino]-1'-[(2-methoxy-4-pyridinyl)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 155979156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).