[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate

C24H27IN2O2 — CID 44627904

IUPAC[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13
InChIInChI=1S/C24H27IN2O2/c1-27-13-12-24-11-3-2-4-20(24)22(27)14-16-5-10-19(15-21(16)24)29-23(28)26-18-8-6-17(25)7-9-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H,26,28)/t20-,22+,24+/m0/s1
InChIKeyYGDGBZQTGCWFHN-BGWNEDDSSA-N
MW502.40 g/mol
LogP5.59
Rot. Bonds2

About [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate

[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate (PubChem CID 44627904) has the molecular formula C24H27IN2O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
PubChem CID44627904
Molecular FormulaC24H27IN2O2
Molecular Weight502.40 g/mol
Exact Mass502.11
IUPAC Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13
InChIInChI=1S/C24H27IN2O2/c1-27-13-12-24-11-3-2-4-20(24)22(27)14-16-5-10-19(15-21(16)24)29-23(28)26-18-8-6-17(25)7-9-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H,26,28)/t20-,22+,24+/m0/s1
InChIKeyYGDGBZQTGCWFHN-BGWNEDDSSA-N
XLogP5.59
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.40
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427178
[17-(cyclopropylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-benzylcarbamate
CID 44427179
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate
CID 44427183
[17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-benzylcarbamate
CID 44427184
(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) N-ethylcarbamate
CID 44427175
(1R,12R,13R)-20-(cyclopropylmethyl)-5-oxa-7,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9-trien-6-one
CID 44429060
(1R,12R,13R)-20-(cyclobutylmethyl)-5-oxa-7,20-diazapentacyclo[10.5.3.01,13.02,10.04,8]icosa-2,4(8),9-trien-6-one
CID 44429061
17-(Cyclopropylmethyl)-N-(4-methoxybenzyl)morphinan-3-amine
CID 44627787
17-(Cyclopropylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627998
17-(Cyclobutylmethyl)morphinan-3-yl 4-Iodophenyl Carbamate
CID 44627999
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(3-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412773
(1R,9R,10R)-17-(cyclobutylmethyl)-N-[(4-methoxyphenyl)methyl]-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 57412848

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate (CID 44627904) is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate.
What is the SMILES notation for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The canonical SMILES for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)Nc2ccc(I)cc2)cc13.
What is the InChIKey of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
The InChIKey is YGDGBZQTGCWFHN-BGWNEDDSSA-N. The full InChI is InChI=1S/C24H27IN2O2/c1-27-13-12-24-11-3-2-4-20(24)22(27)14-16-5-10-19(15-21(16)24)29-23(28)26-18-8-6-17(25)7-9-18/h5-10,15,20,22H,2-4,11-14H2,1H3,(H,26,28)/t20-,22+,24+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate?
[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate has a molecular weight of 502.40 g/mol, XLogP of 5.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-(4-iodophenyl)carbamate is sourced from PubChem (CID 44627904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).