[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate

C30H35IN4O4 — CID 141283646

IUPAC[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)C1
InChIInChI=1S/C30H35IN4O4/c1-31(2)35-17-7-11-25(20-35)39-30(38)33-27-18-22(13-15-26(27)24-9-4-3-5-10-24)8-6-12-29(37)34-28-16-14-23(21-36)19-32-28/h3-5,9-10,13-16,18-19,21,25H,6-8,11-12,17,20H2,1-2H3,(H,33,38)(H,32,34,37)
InChIKeyRTCPHDUEQORVQI-UHFFFAOYSA-N
MW642.54 g/mol
LogP6.22
Rot. Bonds10

About [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate

[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 141283646) has the molecular formula C30H35IN4O4 and a molecular weight of 642.54 g/mol. Its IUPAC name is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

Compound Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
PubChem CID141283646
Molecular FormulaC30H35IN4O4
Molecular Weight642.54 g/mol
Exact Mass642.17
IUPAC Name[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
SMILESCI(C)N1CCCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)C1
InChIInChI=1S/C30H35IN4O4/c1-31(2)35-17-7-11-25(20-35)39-30(38)33-27-18-22(13-15-26(27)24-9-4-3-5-10-24)8-6-12-29(37)34-28-16-14-23(21-36)19-32-28/h3-5,9-10,13-16,18-19,21,25H,6-8,11-12,17,20H2,1-2H3,(H,33,38)(H,32,34,37)
InChIKeyRTCPHDUEQORVQI-UHFFFAOYSA-N
XLogP6.22
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.54
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[5-[5-(4-formylanilino)-5-oxopentyl]-2-phenylphenyl]carbamate
CID 141283640
[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-[4-[4-(4-formylanilino)-4-oxobutyl]-2-phenylphenyl]carbamate
CID 141283613
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[3-(3-fluoro-4-formylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283684
(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-[5-[3-[4-(hydroxymethyl)-2-methylanilino]-3-oxopropyl]-2-phenylphenyl]carbamate
CID 141283610
[(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-azabicyclo[2.2.2]octan-4-yl N-[5-[4-[(6-formyl-3-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate
CID 131744546
[(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
[(1R,2R,4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[5-[3-(4-formyl-2-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066318
ethyl 4-[3-[[4-[methyl(3-phenylpropyl)amino]cyclohexyl]oxycarbonylamino]-4-phenylphenyl]butanoate
CID 90240889
(1,1-dimethylpiperidin-1-ium-4-yl) N-[5-[3-(4-formyl-N-methylanilino)-3-oxopropyl]-2-phenylphenyl]carbamate
CID 87066286

Frequently Asked Questions

What is the IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The IUPAC name of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 141283646) is [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate.
What is the SMILES notation for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The canonical SMILES for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate is CI(C)N1CCCC(OC(=O)Nc2cc(CCCC(=O)Nc3ccc(C=O)cn3)ccc2-c2ccccc2)C1.
What is the InChIKey of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
The InChIKey is RTCPHDUEQORVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35IN4O4/c1-31(2)35-17-7-11-25(20-35)39-30(38)33-27-18-22(13-15-26(27)24-9-4-3-5-10-24)8-6-12-29(37)34-28-16-14-23(21-36)19-32-28/h3-5,9-10,13-16,18-19,21,25H,6-8,11-12,17,20H2,1-2H3,(H,33,38)(H,32,34,37).
What are the key properties of [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate?
[1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 642.54 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethyl-λ3-iodanyl)piperidin-3-yl] N-[5-[4-[(5-formyl-2-pyridinyl)amino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 141283646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).