tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate

C51H61N5O4 — CID 178161147

IUPACtert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILES[H]/N=C(/c1ccc(N2CCC(/C(C=C)=C/C3=C(C)CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C51H61N5O4/c1-7-39(30-41-33-51(32-36(41)2)24-28-56(29-25-51)49(57)60-50(3,4)5)40-22-26-55(27-23-40)42-18-19-43(45(31-42)53-6)47(52)44-20-21-46(58-34-37-14-10-8-11-15-37)54-48(44)59-35-38-16-12-9-13-17-38/h7-21,30-31,40,52-53H,1,22-29,32-35H2,2-6H3/b39-30+,52-47-
InChIKeyMSBKJSLAOGZVMN-KIGVKDOPSA-N
MW808.08 g/mol
LogP11.15
Rot. Bonds13

About tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 178161147) has the molecular formula C51H61N5O4 and a molecular weight of 808.08 g/mol. Its IUPAC name is tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID178161147
Molecular FormulaC51H61N5O4
Molecular Weight808.08 g/mol
Exact Mass807.47
IUPAC Nametert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate
SMILES[H]/N=C(/c1ccc(N2CCC(/C(C=C)=C/C3=C(C)CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1
InChIInChI=1S/C51H61N5O4/c1-7-39(30-41-33-51(32-36(41)2)24-28-56(29-25-51)49(57)60-50(3,4)5)40-22-26-55(27-23-40)42-18-19-43(45(31-42)53-6)47(52)44-20-21-46(58-34-37-14-10-8-11-15-37)54-48(44)59-35-38-16-12-9-13-17-38/h7-21,30-31,40,52-53H,1,22-29,32-35H2,2-6H3/b39-30+,52-47-
InChIKeyMSBKJSLAOGZVMN-KIGVKDOPSA-N
XLogP11.15
TPSA100.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.08
LogP ≤ 511.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 178161700
tert-butyl (2S)-4-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]oxy-2-methylpiperidine-1-carboxylate;methane
CID 178161240
tert-butyl 4-[3-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]phenyl]piperazine-1-carboxylate
CID 170625591
tert-butyl 4-[2-[2,6-bis(phenylmethoxy)-3-pyridinyl]-4-pyridinyl]piperazine-1-carboxylate
CID 167463324
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
5-bromo-N-methyl-2-[2-phenylmethoxy-6-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoxy]pyridine-3-carboximidoyl]aniline;ethane
CID 156799079
tert-butyl 4-[[4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 166112889
tert-butyl 4-[6-[[2,6-bis(phenylmethoxy)-3-pyridinyl]amino]-5-fluoro-3-pyridinyl]piperazine-1-carboxylate
CID 178100422
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767
tert-butyl 4-[1-(6-phenylmethoxypyrimidin-4-yl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178855
tert-butyl N-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]carbamate
CID 171431395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate (CID 178161147) is tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate is [H]/N=C(/c1ccc(N2CCC(/C(C=C)=C/C3=C(C)CC4(CCN(C(=O)OC(C)(C)C)CC4)C3)CC2)cc1NC)c1ccc(OCc2ccccc2)nc1OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is MSBKJSLAOGZVMN-KIGVKDOPSA-N. The full InChI is InChI=1S/C51H61N5O4/c1-7-39(30-41-33-51(32-36(41)2)24-28-56(29-25-51)49(57)60-50(3,4)5)40-22-26-55(27-23-40)42-18-19-43(45(31-42)53-6)47(52)44-20-21-46(58-34-37-14-10-8-11-15-37)54-48(44)59-35-38-16-12-9-13-17-38/h7-21,30-31,40,52-53H,1,22-29,32-35H2,2-6H3/b39-30+,52-47-.
What are the key properties of tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 808.08 g/mol, XLogP of 11.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1E)-2-[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]buta-1,3-dienyl]-2-methyl-8-azaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 178161147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).