tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate

C28H45N3O4Si — CID 140942858

IUPACtert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NCC31CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H45N3O4Si/c1-26(2,3)35-25(32)31-14-12-28(13-15-31)18-29-22(17-34-36(8,9)27(4,5)6)24-23(28)20-11-10-19(33-7)16-21(20)30-24/h10-11,16,22,29-30H,12-15,17-18H2,1-9H3/t22-/m1/s1
InChIKeyCRSZFGYVCMBYDF-JOCHJYFZSA-N
MW515.77 g/mol
LogP6.11
Rot. Bonds4

About tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate

tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate (PubChem CID 140942858) has the molecular formula C28H45N3O4Si and a molecular weight of 515.77 g/mol. Its IUPAC name is tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
PubChem CID140942858
Molecular FormulaC28H45N3O4Si
Molecular Weight515.77 g/mol
Exact Mass515.32
IUPAC Nametert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
SMILESCOc1ccc2c3c([nH]c2c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NCC31CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H45N3O4Si/c1-26(2,3)35-25(32)31-14-12-28(13-15-31)18-29-22(17-34-36(8,9)27(4,5)6)24-23(28)20-11-10-19(33-7)16-21(20)30-24/h10-11,16,22,29-30H,12-15,17-18H2,1-9H3/t22-/m1/s1
InChIKeyCRSZFGYVCMBYDF-JOCHJYFZSA-N
XLogP6.11
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.77
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

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CID 126847258
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CID 163836171
tert-butyl 4-hydroxy-4-[(3-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 134497156
tert-butyl 4-[2-(6-methoxy-1-benzofuran-3-yl)acetyl]piperazine-1-carboxylate
CID 34019092
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
tert-butyl N-[4-[[1-(hydroxymethyl)-7-methoxy-1'-prop-2-enoylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methyl]phenyl]carbamate
CID 139440483
tert-butyl (3S)-3-[(6-methoxy-2-trimethylsilyl-1H-indol-3-yl)methyl]morpholine-4-carboxylate
CID 90817567
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-(5-methoxy-1H-indol-3-yl)piperidine-1-carboxylate
CID 45480277
2-O-tert-butyl 7-O-(5-methoxy-2-pyridinyl) 2,7-diazaspiro[3.5]nonane-2,7-dicarboxylate
CID 90068547
tert-butyl 4-hydroxy-4-[2-(2-hydroxyethyl)-5-methoxyphenyl]piperidine-1-carboxylate
CID 170109914
1-O'-tert-butyl 2-O-methyl 1-amino-6-methoxyspiro[4H-naphthalene-3,4'-piperidine]-1',2-dicarboxylate
CID 118060994

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate (CID 140942858) is tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate is COc1ccc2c3c([nH]c2c1)[C@@H](CO[Si](C)(C)C(C)(C)C)NCC31CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The InChIKey is CRSZFGYVCMBYDF-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H45N3O4Si/c1-26(2,3)35-25(32)31-14-12-28(13-15-31)18-29-22(17-34-36(8,9)27(4,5)6)24-23(28)20-11-10-19(33-7)16-21(20)30-24/h10-11,16,22,29-30H,12-15,17-18H2,1-9H3/t22-/m1/s1.
What are the key properties of tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 515.77 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 140942858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).