tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen

C66H101N7O7 — CID 157123969

IUPACtert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen
SMILESCC(=O)N[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(CC)(CCC#N)CN1CCC2(CC1)C[C@H](NC(C)=O)c1ccccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H35N3O.2C21H30N2O3.3H2/c1-4-23(5-2,11-8-14-25)18-27-15-12-24(13-16-27)17-22(26-19(3)28)20-9-6-7-10-21(20)24;1-15(24)22-18-9-10-21(17-8-6-5-7-16(17)18)11-13-23(14-12-21)19(25)26-20(2,3)4;1-5-18(24)22-17-14-21(16-9-7-6-8-15(16)17)10-12-23(13-11-21)19(25)26-20(2,3)4;;;/h6-7,9-10,22H,4-5,8,11-13,15-18H2,1-3H3,(H,26,28);5-8,18H,9-14H2,1-4H3,(H,22,24);6-9,17H,5,10-14H2,1-4H3,(H,22,24);3*1H/t22-;18-;17-;;;/m000.../s1
InChIKeyAIHNQNJDSQLKQA-AVVOHZEMSA-N
MW1104.58 g/mol
LogP13.30
Rot. Bonds10

About tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen

tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen (PubChem CID 157123969) has the molecular formula C66H101N7O7 and a molecular weight of 1104.58 g/mol. Its IUPAC name is tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen
PubChem CID157123969
Molecular FormulaC66H101N7O7
Molecular Weight1104.58 g/mol
Exact Mass1103.78
IUPAC Nametert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen
SMILESCC(=O)N[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(CC)(CCC#N)CN1CCC2(CC1)C[C@H](NC(C)=O)c1ccccc12.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H35N3O.2C21H30N2O3.3H2/c1-4-23(5-2,11-8-14-25)18-27-15-12-24(13-16-27)17-22(26-19(3)28)20-9-6-7-10-21(20)24;1-15(24)22-18-9-10-21(17-8-6-5-7-16(17)18)11-13-23(14-12-21)19(25)26-20(2,3)4;1-5-18(24)22-17-14-21(16-9-7-6-8-15(16)17)10-12-23(13-11-21)19(25)26-20(2,3)4;;;/h6-7,9-10,22H,4-5,8,11-13,15-18H2,1-3H3,(H,26,28);5-8,18H,9-14H2,1-4H3,(H,22,24);6-9,17H,5,10-14H2,1-4H3,(H,22,24);3*1H/t22-;18-;17-;;;/m000.../s1
InChIKeyAIHNQNJDSQLKQA-AVVOHZEMSA-N
XLogP13.30
TPSA173.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001104.58
LogP ≤ 513.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The IUPAC name of tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen (CID 157123969) is tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen.
What is the SMILES notation for tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The canonical SMILES for tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen is CC(=O)N[C@H]1CCC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(=O)N[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2ccccc21.CCC(CC)(CCC#N)CN1CCC2(CC1)C[C@H](NC(C)=O)c1ccccc12.[H][H].[H][H].[H][H].
What is the InChIKey of tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The InChIKey is AIHNQNJDSQLKQA-AVVOHZEMSA-N. The full InChI is InChI=1S/C24H35N3O.2C21H30N2O3.3H2/c1-4-23(5-2,11-8-14-25)18-27-15-12-24(13-16-27)17-22(26-19(3)28)20-9-6-7-10-21(20)24;1-15(24)22-18-9-10-21(17-8-6-5-7-16(17)18)11-13-23(14-12-21)19(25)26-20(2,3)4;1-5-18(24)22-17-14-21(16-9-7-6-8-15(16)17)10-12-23(13-11-21)19(25)26-20(2,3)4;;;/h6-7,9-10,22H,4-5,8,11-13,15-18H2,1-3H3,(H,26,28);5-8,18H,9-14H2,1-4H3,(H,22,24);6-9,17H,5,10-14H2,1-4H3,(H,22,24);3*1H/t22-;18-;17-;;;/m000.../s1.
What are the key properties of tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen has a molecular weight of 1104.58 g/mol, XLogP of 13.30, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;tert-butyl (1S)-1-(propanoylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(4-cyano-2,2-diethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 157123969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).