tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate

C34H41N3O2 — CID 122463524

IUPACtert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(CNC3CC34CCc3ccc(-c5cccnc5)cc34)CC2)cc1
InChIInChI=1S/C34H41N3O2/c1-33(2,3)39-32(38)27-8-6-25(7-9-27)23-37-17-13-24(14-18-37)21-36-31-20-34(31)15-12-26-10-11-28(19-30(26)34)29-5-4-16-35-22-29/h4-11,16,19,22,24,31,36H,12-15,17-18,20-21,23H2,1-3H3
InChIKeyLQCFFIOJHSCAMQ-UHFFFAOYSA-N
MW523.72 g/mol
LogP6.16
Rot. Bonds7

About tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 122463524) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate
PubChem CID122463524
Molecular FormulaC34H41N3O2
Molecular Weight523.72 g/mol
Exact Mass523.32
IUPAC Nametert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(CNC3CC34CCc3ccc(-c5cccnc5)cc34)CC2)cc1
InChIInChI=1S/C34H41N3O2/c1-33(2,3)39-32(38)27-8-6-25(7-9-27)23-37-17-13-24(14-18-37)21-36-31-20-34(31)15-12-26-10-11-28(19-30(26)34)29-5-4-16-35-22-29/h4-11,16,19,22,24,31,36H,12-15,17-18,20-21,23H2,1-3H3
InChIKeyLQCFFIOJHSCAMQ-UHFFFAOYSA-N
XLogP6.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
CID 158582783
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
3-[2'-(2-cyclohexylethyl)spiro[1,2-dihydroindene-3,1'-cyclopropane]-5-yl]pyridine
CID 158788631
phenyl-[4-[[[(1'R,3R)-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl]amino]methyl]piperidin-1-yl]methanone;hydrochloride
CID 129284793
(1'R)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-amine
CID 145339119
2-methyl-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]propan-2-amine
CID 62593458
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855
tert-butyl 2-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 3-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidine-1-carboxylate;tert-butyl 4-[[4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate;2'-(2-cyclohexylethyl)spiro[2,3-dihydro-1H-naphthalene-4,1'-cyclopropane];methyl 4-[[4-(2-spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate;methyl 4-[[4-(2-spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-ylethyl)piperidin-1-yl]methyl]benzoate
CID 158840504
tert-butyl 4-[[(3S)-3-(acetamidomethyl)piperidin-1-yl]methyl]benzoate
CID 99702492
N-[(1-ethylpyrrolidin-3-yl)methyl]-4-[(3-pyridin-3-ylphenyl)methyl]oxane-4-carboxamide
CID 110088169
N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]naphthalene-2-carboxamide
CID 16895883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate (CID 122463524) is tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CCC(CNC3CC34CCc3ccc(-c5cccnc5)cc34)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is LQCFFIOJHSCAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O2/c1-33(2,3)39-32(38)27-8-6-25(7-9-27)23-37-17-13-24(14-18-37)21-36-31-20-34(31)15-12-26-10-11-28(19-30(26)34)29-5-4-16-35-22-29/h4-11,16,19,22,24,31,36H,12-15,17-18,20-21,23H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate?
tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 523.72 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[(5-pyridin-3-ylspiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-yl)amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 122463524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).