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(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

C25H39N5O2 — CID 155979029

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

IUPAC(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
SMILESCc1ccncc1CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C25H39N5O2/c1-18-6-9-26-14-19(18)15-29-10-7-25(8-11-29)13-22(31)30-16-20(12-21(30)23(32)27-25)28(5)17-24(2,3)4/h6,9,14,20-21H,7-8,10-13,15-17H2,1-5H3,(H,27,32)/t20-,21-/m0/s1
InChIKeyMKGJCJXLWFZQAR-SFTDATJTSA-N
MW441.62 g/mol
LogP2.19
Rot. Bonds4

About (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

(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 (PubChem CID 155979029) has the molecular formula C25H39N5O2 and a molecular weight of 441.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155979029
Molecular FormulaC25H39N5O2
Molecular Weight441.62 g/mol
Exact Mass441.31
IUPAC Name(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
SMILESCc1ccncc1CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC(C)(C)C)C[C@H]1C(=O)N2
InChIInChI=1S/C25H39N5O2/c1-18-6-9-26-14-19(18)15-29-10-7-25(8-11-29)13-22(31)30-16-20(12-21(30)23(32)27-25)28(5)17-24(2,3)4/h6,9,14,20-21H,7-8,10-13,15-17H2,1-5H3,(H,27,32)/t20-,21-/m0/s1
InChIKeyMKGJCJXLWFZQAR-SFTDATJTSA-N
XLogP2.19
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.62
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccncc1CN1CCC2(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'-[(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?
The InChIKey is MKGJCJXLWFZQAR-SFTDATJTSA-N. The full InChI is InChI=1S/C25H39N5O2/c1-18-6-9-26-14-19(18)15-29-10-7-25(8-11-29)13-22(31)30-16-20(12-21(30)23(32)27-25)28(5)17-24(2,3)4/h6,9,14,20-21H,7-8,10-13,15-17H2,1-5H3,(H,27,32)/t20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 441.62 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155979029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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