1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate

C30H32N4O4 — CID 131744546

IUPAC1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESO=Cc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1
InChIInChI=1S/C30H32N4O4/c35-21-25-11-10-24(20-31-25)32-28(36)8-4-5-22-9-12-26(23-6-2-1-3-7-23)27(19-22)33-29(37)38-30-13-16-34(17-14-30)18-15-30/h1-3,6-7,9-12,19-21H,4-5,8,13-18H2,(H,32,36)(H,33,37)
InChIKeyTVBPYXGCMZJOOF-UHFFFAOYSA-N
MW512.61 g/mol
LogP5.31
Rot. Bonds9

About 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate

1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 131744546) has the molecular formula C30H32N4O4 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID131744546
Molecular FormulaC30H32N4O4
Molecular Weight512.61 g/mol
Exact Mass512.24
IUPAC Name1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESO=Cc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1
InChIInChI=1S/C30H32N4O4/c35-21-25-11-10-24(20-31-25)32-28(36)8-4-5-22-9-12-26(23-6-2-1-3-7-23)27(19-22)33-29(37)38-30-13-16-34(17-14-30)18-15-30/h1-3,6-7,9-12,19-21H,4-5,8,13-18H2,(H,32,36)(H,33,37)
InChIKeyTVBPYXGCMZJOOF-UHFFFAOYSA-N
XLogP5.31
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.61
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[[6-[[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]methyl]-3-pyridinyl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 131744548
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283646
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[4-(hydroxymethyl)-3-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 66597362
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[4-[3-chloro-4-(hydroxymethyl)anilino]-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 66597079
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283613
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283660
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87138774
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 131744546) is 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate is O=Cc1ccc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC34CCN(CC3)CC4)c2)cn1.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is TVBPYXGCMZJOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O4/c35-21-25-11-10-24(20-31-25)32-28(36)8-4-5-22-9-12-26(23-6-2-1-3-7-23)27(19-22)33-29(37)38-30-13-16-34(17-14-30)18-15-30/h1-3,6-7,9-12,19-21H,4-5,8,13-18H2,(H,32,36)(H,33,37).
What are the key properties of 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 512.61 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 131744546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).