12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C20H20IN5O2 — CID 136643669

IUPAC12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(CO[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1
InChIInChI=1S/C20H20IN5O2/c1-27-13-4-2-12(3-5-13)11-28-14-8-15(16(21)9-14)20-25-24-18-10-23-19-17(26(18)20)6-7-22-19/h2-7,10,14-16,22H,8-9,11H2,1H3/t14-,15+,16-/m1/s1
InChIKeyUCXLNZNCUOEQIM-OWCLPIDISA-N
MW489.32 g/mol
LogP3.88
Rot. Bonds5

About 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 136643669) has the molecular formula C20H20IN5O2 and a molecular weight of 489.32 g/mol. Its IUPAC name is 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID136643669
Molecular FormulaC20H20IN5O2
Molecular Weight489.32 g/mol
Exact Mass489.07
IUPAC Name12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCOc1ccc(CO[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1
InChIInChI=1S/C20H20IN5O2/c1-27-13-4-2-12(3-5-13)11-28-14-8-15(16(21)9-14)20-25-24-18-10-23-19-17(26(18)20)6-7-22-19/h2-7,10,14-16,22H,8-9,11H2,1H3/t14-,15+,16-/m1/s1
InChIKeyUCXLNZNCUOEQIM-OWCLPIDISA-N
XLogP3.88
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.32
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 136643669) is 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is COc1ccc(CO[C@H]2C[C@@H](I)[C@@H](c3nnc4cnc5[nH]ccc5n34)C2)cc1.
What is the InChIKey of 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is UCXLNZNCUOEQIM-OWCLPIDISA-N. The full InChI is InChI=1S/C20H20IN5O2/c1-27-13-4-2-12(3-5-13)11-28-14-8-15(16(21)9-14)20-25-24-18-10-23-19-17(26(18)20)6-7-22-19/h2-7,10,14-16,22H,8-9,11H2,1H3/t14-,15+,16-/m1/s1.
What are the key properties of 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 489.32 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 136643669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).