tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine

C27H45N3O2 — CID 143533103

IUPACtert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
SMILESCC1CCC(C)CC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)c2ccccc23)C1.CN
InChIInChI=1S/C26H40N2O2.CH5N/c1-19-10-11-20(2)17-21(16-19)27-14-12-26(13-15-27)18-28(24(29)30-25(3,4)5)23-9-7-6-8-22(23)26;1-2/h6-9,19-21H,10-18H2,1-5H3;2H2,1H3
InChIKeySCDQGCAMOGHLQM-UHFFFAOYSA-N
MW443.68 g/mol
LogP5.57
Rot. Bonds1

About tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine

tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine (PubChem CID 143533103) has the molecular formula C27H45N3O2 and a molecular weight of 443.68 g/mol. Its IUPAC name is tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine.

Molecular Properties

Compound Nametert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
PubChem CID143533103
Molecular FormulaC27H45N3O2
Molecular Weight443.68 g/mol
Exact Mass443.35
IUPAC Nametert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine
SMILESCC1CCC(C)CC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)c2ccccc23)C1.CN
InChIInChI=1S/C26H40N2O2.CH5N/c1-19-10-11-20(2)17-21(16-19)27-14-12-26(13-15-27)18-28(24(29)30-25(3,4)5)23-9-7-6-8-22(23)26;1-2/h6-9,19-21H,10-18H2,1-5H3;2H2,1H3
InChIKeySCDQGCAMOGHLQM-UHFFFAOYSA-N
XLogP5.57
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-dimethylpropyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433156
tert-butyl 5-fluoro-1'-(8-phenylmethoxycarbonyl-8-azabicyclo[3.2.1]octan-3-yl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 59433302
methyl 3-[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 24798287
but-3-ynyl 3-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433350
tert-butyl 1'-(2,2-diphenylacetyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 11352146
tert-butyl 1'-[(3-methyl-2-bicyclo[3.3.1]nonanyl)carbamoyl]spiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 71125884
1-O-tert-butyl 1-O'-(5-carbamoyl-2-adamantyl) spiro[2H-indole-3,4'-piperidine]-1,1'-dicarboxylate
CID 58137263
methyl 4-[1-(dimethylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 24798108
ethyl 4-[1-(piperidine-1-carbonyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate
CID 59433227
ethyl 4-[1-(propan-2-ylcarbamoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]piperidine-1-carboxylate;molecular hydrogen
CID 158646757
tert-butyl 5-fluoro-1'-methylspiro[2H-indole-3,4'-piperidine]-1-carboxylate
CID 143399561
but-2-ynyl 4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)piperidine-1-carboxylate
CID 59433883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine?
The IUPAC name of tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine (CID 143533103) is tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine.
What is the SMILES notation for tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine?
The canonical SMILES for tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine is CC1CCC(C)CC(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)c2ccccc23)C1.CN.
What is the InChIKey of tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine?
The InChIKey is SCDQGCAMOGHLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2.CH5N/c1-19-10-11-20(2)17-21(16-19)27-14-12-26(13-15-27)18-28(24(29)30-25(3,4)5)23-9-7-6-8-22(23)26;1-2/h6-9,19-21H,10-18H2,1-5H3;2H2,1H3.
What are the key properties of tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine?
tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine has a molecular weight of 443.68 g/mol, XLogP of 5.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1'-(3,6-dimethylcycloheptyl)spiro[2H-indole-3,4'-piperidine]-1-carboxylate;methanamine is sourced from PubChem (CID 143533103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).