[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate

C32H38IN3O4 — CID 141283640

IUPAC[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2cc(CCCCC(=O)Nc3ccc(C=O)cc3)ccc2-c2ccccc2)C1
InChIInChI=1S/C32H38IN3O4/c1-33(2)36-20-8-12-28(22-36)40-32(39)35-30-21-24(16-19-29(30)26-10-4-3-5-11-26)9-6-7-13-31(38)34-27-17-14-25(23-37)15-18-27/h3-5,10-11,14-19,21,23,28H,6-9,12-13,20,22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyJJDLSLYYJSTPLL-UHFFFAOYSA-N
MW655.58 g/mol
LogP7.21
Rot. Bonds11

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate (PubChem CID 141283640) has the molecular formula C32H38IN3O4 and a molecular weight of 655.58 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
PubChem CID141283640
Molecular FormulaC32H38IN3O4
Molecular Weight655.58 g/mol
Exact Mass655.19
IUPAC Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2cc(CCCCC(=O)Nc3ccc(C=O)cc3)ccc2-c2ccccc2)C1
InChIInChI=1S/C32H38IN3O4/c1-33(2)36-20-8-12-28(22-36)40-32(39)35-30-21-24(16-19-29(30)26-10-4-3-5-11-26)9-6-7-13-31(38)34-27-17-14-25(23-37)15-18-27/h3-5,10-11,14-19,21,23,28H,6-9,12-13,20,22H2,1-2H3,(H,34,38)(H,35,39)
InChIKeyJJDLSLYYJSTPLL-UHFFFAOYSA-N
XLogP7.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.58
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283613
[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-[4-(2-bromo-4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283660
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 87066144
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-[(6-formylnaphthalen-2-yl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066256
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-[(5-formyl-2-pyridinyl)amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066199
benzyl 5-[3-[(1-methylpiperidin-4-yl)oxycarbonylamino]-4-phenylphenyl]pentanoate
CID 66597128
(1-methylpiperidin-4-yl) N-[5-[3-[[6-(hydroxymethyl)naphthalen-2-yl]amino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66760921
[(1S,2S,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[4-(4-formyl-2-methylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate iodide
CID 87138818
(1-methylpiperidin-4-yl) N-[5-[3-[4-(hydroxymethyl)-3-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 66761153

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate?
The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate (CID 141283640) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate is CI(C)N1CCCC(OC(=O)Nc2cc(CCCCC(=O)Nc3ccc(C=O)cc3)ccc2-c2ccccc2)C1.
What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate?
The InChIKey is JJDLSLYYJSTPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38IN3O4/c1-33(2)36-20-8-12-28(22-36)40-32(39)35-30-21-24(16-19-29(30)26-10-4-3-5-11-26)9-6-7-13-31(38)34-27-17-14-25(23-37)15-18-27/h3-5,10-11,14-19,21,23,28H,6-9,12-13,20,22H2,1-2H3,(H,34,38)(H,35,39).
What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate?
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate has a molecular weight of 655.58 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).