tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate

C33H44N4O5 — CID 171675493

IUPACtert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)NC(=O)C43CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C33H44N4O5/c1-31(2,3)41-29(39)36-14-12-33(13-15-36)26-11-10-25(21-27(26)34-28(33)38)24-9-7-8-23(20-24)22-35-16-18-37(19-17-35)30(40)42-32(4,5)6/h7-11,20-21H,12-19,22H2,1-6H3,(H,34,38)
InChIKeyBLKWLXIXYFDYCE-UHFFFAOYSA-N
MW576.74 g/mol
LogP5.63
Rot. Bonds3

About tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate

tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate (PubChem CID 171675493) has the molecular formula C33H44N4O5 and a molecular weight of 576.74 g/mol. Its IUPAC name is tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
PubChem CID171675493
Molecular FormulaC33H44N4O5
Molecular Weight576.74 g/mol
Exact Mass576.33
IUPAC Nametert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)NC(=O)C43CCN(C(=O)OC(C)(C)C)CC3)c2)CC1
InChIInChI=1S/C33H44N4O5/c1-31(2,3)41-29(39)36-14-12-33(13-15-36)26-11-10-25(21-27(26)34-28(33)38)24-9-7-8-23(20-24)22-35-16-18-37(19-17-35)30(40)42-32(4,5)6/h7-11,20-21H,12-19,22H2,1-6H3,(H,34,38)
InChIKeyBLKWLXIXYFDYCE-UHFFFAOYSA-N
XLogP5.63
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate with MolForge

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Related Compounds

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CID 171675499
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CID 171675527
tert-butyl 5-ethyl-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate;tert-butyl 6-methyl-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate;molecular hydrogen;propane
CID 162722750
tert-butyl 4-[[3-(3-methoxy-4-phenylmethoxyphenyl)phenyl]methyl]piperazine-1-carboxylate
CID 171675504
tert-butyl (3R)-6-methoxy-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 125183683
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
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CID 143725332
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate (CID 171675493) is tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cccc(-c3ccc4c(c3)NC(=O)C43CCN(C(=O)OC(C)(C)C)CC3)c2)CC1.
What is the InChIKey of tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate?
The InChIKey is BLKWLXIXYFDYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N4O5/c1-31(2,3)41-29(39)36-14-12-33(13-15-36)26-11-10-25(21-27(26)34-28(33)38)24-9-7-8-23(20-24)22-35-16-18-37(19-17-35)30(40)42-32(4,5)6/h7-11,20-21H,12-19,22H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate?
tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate has a molecular weight of 576.74 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]-2-oxospiro[1H-indole-3,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 171675493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).