benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate

C24H26INO3 — CID 123916050

IUPACbenzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate
SMILESO=C(OCc1ccccc1)c1c(I)c(O)cc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C24H26INO3/c25-22-20(27)13-18-16(21(22)23(28)29-14-15-6-2-1-3-7-15)12-19-17-8-4-5-9-24(17,18)10-11-26-19/h1-3,6-7,13,17,19,26-27H,4-5,8-12,14H2/t17-,19+,24+/m0/s1
InChIKeyYWNKCNGUIUPODD-RGZWJVDOSA-N
MW503.38 g/mol
LogP4.70
Rot. Bonds3

About benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate

benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate (PubChem CID 123916050) has the molecular formula C24H26INO3 and a molecular weight of 503.38 g/mol. Its IUPAC name is benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate
PubChem CID123916050
Molecular FormulaC24H26INO3
Molecular Weight503.38 g/mol
Exact Mass503.10
IUPAC Namebenzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate
SMILESO=C(OCc1ccccc1)c1c(I)c(O)cc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13
InChIInChI=1S/C24H26INO3/c25-22-20(27)13-18-16(21(22)23(28)29-14-15-6-2-1-3-7-15)12-19-17-8-4-5-9-24(17,18)10-11-26-19/h1-3,6-7,13,17,19,26-27H,4-5,8-12,14H2/t17-,19+,24+/m0/s1
InChIKeyYWNKCNGUIUPODD-RGZWJVDOSA-N
XLogP4.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.38
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate with MolForge

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Related Compounds

(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87216157
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1S,16S,17S)-6,24-diazahexacyclo[14.5.3.01,17.02,14.05,13.07,12]tetracosa-2,4,7,9,11,13-hexaen-4-ol;2,2,2-trifluoroacetaldehyde
CID 158927695
[(1R,9S,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl 1-phenylpropan-2-yl carbonate
CID 42608601
(1R,9R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene
CID 89494612
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501
(1R,9R,10R)-5-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol
CID 54250759
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
(1S,9S,10S)-5-(hydroxymethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-4-ol;2,2,2-trifluoroacetic acid
CID 50914784
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] N-phenylcarbamate;hydrochloride
CID 68576670
[(1S,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxymethyl propan-2-yl carbonate;2-hydroxybenzoic acid
CID 25074151

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate?
The IUPAC name of benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate (CID 123916050) is benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate.
What is the SMILES notation for benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate?
The canonical SMILES for benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate is O=C(OCc1ccccc1)c1c(I)c(O)cc2c1C[C@H]1NCC[C@@]23CCCC[C@@H]13.
What is the InChIKey of benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate?
The InChIKey is YWNKCNGUIUPODD-RGZWJVDOSA-N. The full InChI is InChI=1S/C24H26INO3/c25-22-20(27)13-18-16(21(22)23(28)29-14-15-6-2-1-3-7-15)12-19-17-8-4-5-9-24(17,18)10-11-26-19/h1-3,6-7,13,17,19,26-27H,4-5,8-12,14H2/t17-,19+,24+/m0/s1.
What are the key properties of benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate?
benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate has a molecular weight of 503.38 g/mol, XLogP of 4.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,9R,10R)-4-hydroxy-5-iodo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-6-carboxylate is sourced from PubChem (CID 123916050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).