5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

C17H18IN7O2 — CID 136643756

IUPAC5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc(C[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)n1
InChIInChI=1S/C17H18IN7O2/c1-26-8-13-21-15(27-24-13)6-9-4-10(11(18)5-9)17-23-22-14-7-20-16-12(25(14)17)2-3-19-16/h2-3,7,9-11,19H,4-6,8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyYUGNWBNDLHRGGE-OUAUKWLOSA-N
MW479.28 g/mol
LogP2.67
Rot. Bonds5

About 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole

5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 136643756) has the molecular formula C17H18IN7O2 and a molecular weight of 479.28 g/mol. Its IUPAC name is 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID136643756
Molecular FormulaC17H18IN7O2
Molecular Weight479.28 g/mol
Exact Mass479.06
IUPAC Name5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc(C[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)n1
InChIInChI=1S/C17H18IN7O2/c1-26-8-13-21-15(27-24-13)6-9-4-10(11(18)5-9)17-23-22-14-7-20-16-12(25(14)17)2-3-19-16/h2-3,7,9-11,19H,4-6,8H2,1H3/t9-,10+,11-/m1/s1
InChIKeyYUGNWBNDLHRGGE-OUAUKWLOSA-N
XLogP2.67
TPSA107.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole (CID 136643756) is 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is COCc1noc(C[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)n1.
What is the InChIKey of 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is YUGNWBNDLHRGGE-OUAUKWLOSA-N. The full InChI is InChI=1S/C17H18IN7O2/c1-26-8-13-21-15(27-24-13)6-9-4-10(11(18)5-9)17-23-22-14-7-20-16-12(25(14)17)2-3-19-16/h2-3,7,9-11,19H,4-6,8H2,1H3/t9-,10+,11-/m1/s1.
What are the key properties of 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole?
5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 479.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,3R,4R)-3-iodo-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]methyl]-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 136643756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).