benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate

C21H23IN4O3 — CID 90696549

IUPACbenzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCOc1nc(NC2CCC(NC(=O)OCc3ccccc3)CC2)c(I)cc1C#N
InChIInChI=1S/C21H23IN4O3/c1-28-20-15(12-23)11-18(22)19(26-20)24-16-7-9-17(10-8-16)25-21(27)29-13-14-5-3-2-4-6-14/h2-6,11,16-17H,7-10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyFARBTYXWPPNRMH-UHFFFAOYSA-N
MW506.34 g/mol
LogP4.22
Rot. Bonds6

About benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate

benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate (PubChem CID 90696549) has the molecular formula C21H23IN4O3 and a molecular weight of 506.34 g/mol. Its IUPAC name is benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
PubChem CID90696549
Molecular FormulaC21H23IN4O3
Molecular Weight506.34 g/mol
Exact Mass506.08
IUPAC Namebenzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
SMILESCOc1nc(NC2CCC(NC(=O)OCc3ccccc3)CC2)c(I)cc1C#N
InChIInChI=1S/C21H23IN4O3/c1-28-20-15(12-23)11-18(22)19(26-20)24-16-7-9-17(10-8-16)25-21(27)29-13-14-5-3-2-4-6-14/h2-6,11,16-17H,7-10,13H2,1H3,(H,24,26)(H,25,27)
InChIKeyFARBTYXWPPNRMH-UHFFFAOYSA-N
XLogP4.22
TPSA96.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.34
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-[3-(2-cyano-6-methoxyanilino)cyclobutyl]carbamate
CID 107466968
benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
CID 169102689
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
2-[methyl-[4-(phenylmethoxycarbonylamino)cyclohexyl]amino]acetic acid
CID 66563958
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate (CID 90696549) is benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate is COc1nc(NC2CCC(NC(=O)OCc3ccccc3)CC2)c(I)cc1C#N.
What is the InChIKey of benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
The InChIKey is FARBTYXWPPNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23IN4O3/c1-28-20-15(12-23)11-18(22)19(26-20)24-16-7-9-17(10-8-16)25-21(27)29-13-14-5-3-2-4-6-14/h2-6,11,16-17H,7-10,13H2,1H3,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate?
benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate has a molecular weight of 506.34 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate is sourced from PubChem (CID 90696549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).