1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen

C85H140N10O5S2 — CID 161000289

IUPAC1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
SMILESCC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.CC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N1CCCC1)c1ccccc12.CC(C)CCN1CCC2(CC[C@H](NS(C)(=O)=O)c3ccccc32)CC1.CSC(C)CCN1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H35N3O.C21H33N3O.C21H32N2OS.C20H32N2O2S.4H2/c1-18(2)9-14-25-15-10-23(11-16-25)17-21(19-7-3-4-8-20(19)23)24-22(27)26-12-5-6-13-26;1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;1-16(25-3)9-13-23-14-11-21(12-15-23)10-8-20(22-17(2)24)18-6-4-5-7-19(18)21;1-16(2)9-13-22-14-11-20(12-15-22)10-8-19(21-25(3,23)24)17-6-4-5-7-18(17)20;;;;/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3,(H,24,27);5-8,16,19H,9-15H2,1-4H3,(H,22,25);4-7,16,20H,8-15H2,1-3H3,(H,22,24);4-7,16,19,21H,8-15H2,1-3H3;4*1H/t21-;19-;16?,20-;19-;;;;/m0000..../s1
InChIKeyTVTYWAJBFKLJIS-KZMJJYOCSA-N
MW1446.25 g/mol
LogP16.67
Rot. Bonds18

About 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen

1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen (PubChem CID 161000289) has the molecular formula C85H140N10O5S2 and a molecular weight of 1446.25 g/mol. Its IUPAC name is 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen.

Molecular Properties

Compound Name1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
PubChem CID161000289
Molecular FormulaC85H140N10O5S2
Molecular Weight1446.25 g/mol
Exact Mass1445.04
IUPAC Name1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
SMILESCC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.CC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N1CCCC1)c1ccccc12.CC(C)CCN1CCC2(CC[C@H](NS(C)(=O)=O)c3ccccc32)CC1.CSC(C)CCN1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H35N3O.C21H33N3O.C21H32N2OS.C20H32N2O2S.4H2/c1-18(2)9-14-25-15-10-23(11-16-25)17-21(19-7-3-4-8-20(19)23)24-22(27)26-12-5-6-13-26;1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;1-16(25-3)9-13-23-14-11-21(12-15-23)10-8-20(22-17(2)24)18-6-4-5-7-19(18)21;1-16(2)9-13-22-14-11-20(12-15-22)10-8-19(21-25(3,23)24)17-6-4-5-7-18(17)20;;;;/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3,(H,24,27);5-8,16,19H,9-15H2,1-4H3,(H,22,25);4-7,16,20H,8-15H2,1-3H3,(H,22,24);4-7,16,19,21H,8-15H2,1-3H3;4*1H/t21-;19-;16?,20-;19-;;;;/m0000..../s1
InChIKeyTVTYWAJBFKLJIS-KZMJJYOCSA-N
XLogP16.67
TPSA152.91 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001446.25
LogP ≤ 516.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen with MolForge

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Related Compounds

3-[(1S)-1'-(3,3-dimethylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-1,1-diethylurea;N-[(1S)-1'-(3,7-dimethyloct-6-enyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(2-ethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen;N-[(1S)-1'-propylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3,5,5-trimethylhexyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 157279194
tert-butyl (1S)-1-(pyrrolidine-1-carbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]cyclopropanecarboxamide;N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(2,2-dimethylpropyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;methyl 4-[(1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-yl]butanoate;N-[1'-(3-methylbut-2-enyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;molecular hydrogen
CID 158203984
tert-butyl (1S)-1-acetamidospiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(3,3-dimethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(2,6-dimethylhept-5-enyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
CID 158405815
3-[(1S)-1'-(4,4-dimethylpentan-2-yl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]-1,1-dimethylurea;N-[(1S)-1'-(2-ethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]propanamide;N-[(1S)-1'-[(2R)-2-methylbutyl]spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen
CID 159463755
tert-butyl (1S)-1-(pyrrolidine-1-carbonylamino)spiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate;N-[(1S)-1'-(2,2-dimethylpropyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]cyclopropanecarboxamide;molecular hydrogen
CID 159788017
N-[(1S)-1'-(2-ethylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen;N-[(1S)-1'-propylspiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;N-[(1S)-1'-(3,5,5-trimethylhexyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide
CID 161217462

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The IUPAC name of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen (CID 161000289) is 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen.
What is the SMILES notation for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The canonical SMILES for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen is CC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N(C)C)c1ccccc12.CC(C)CCN1CCC2(CC1)C[C@H](NC(=O)N1CCCC1)c1ccccc12.CC(C)CCN1CCC2(CC[C@H](NS(C)(=O)=O)c3ccccc32)CC1.CSC(C)CCN1CCC2(CC[C@H](NC(C)=O)c3ccccc32)CC1.[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
The InChIKey is TVTYWAJBFKLJIS-KZMJJYOCSA-N. The full InChI is InChI=1S/C23H35N3O.C21H33N3O.C21H32N2OS.C20H32N2O2S.4H2/c1-18(2)9-14-25-15-10-23(11-16-25)17-21(19-7-3-4-8-20(19)23)24-22(27)26-12-5-6-13-26;1-16(2)9-12-24-13-10-21(11-14-24)15-19(22-20(25)23(3)4)17-7-5-6-8-18(17)21;1-16(25-3)9-13-23-14-11-21(12-15-23)10-8-20(22-17(2)24)18-6-4-5-7-19(18)21;1-16(2)9-13-22-14-11-20(12-15-22)10-8-19(21-25(3,23)24)17-6-4-5-7-18(17)20;;;;/h3-4,7-8,18,21H,5-6,9-17H2,1-2H3,(H,24,27);5-8,16,19H,9-15H2,1-4H3,(H,22,25);4-7,16,20H,8-15H2,1-3H3,(H,22,24);4-7,16,19,21H,8-15H2,1-3H3;4*1H/t21-;19-;16?,20-;19-;;;;/m0000..../s1.
What are the key properties of 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen?
1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen has a molecular weight of 1446.25 g/mol, XLogP of 16.67, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]urea;N-[(1S)-1'-(3-methylbutyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]pyrrolidine-1-carboxamide;N-[(1S)-1'-(3-methylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]methanesulfonamide;N-[(1S)-1'-(3-methylsulfanylbutyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-piperidine]-1-yl]acetamide;molecular hydrogen is sourced from PubChem (CID 161000289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).