2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide

C28H33Br2IN2O2 — CID 70341930

IUPAC2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide
SMILESO=C(NC1CCN(CC2CCCCCCC2)CC1)C1(I)c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIInChI=1S/C28H33Br2IN2O2/c29-20-8-10-25-23(16-20)28(31,24-17-21(30)9-11-26(24)35-25)27(34)32-22-12-14-33(15-13-22)18-19-6-4-2-1-3-5-7-19/h8-11,16-17,19,22H,1-7,12-15,18H2,(H,32,34)
InChIKeyPGKMSIAHLKXYNF-UHFFFAOYSA-N
MW716.30 g/mol
LogP7.94
Rot. Bonds4

About 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide

2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide (PubChem CID 70341930) has the molecular formula C28H33Br2IN2O2 and a molecular weight of 716.30 g/mol. Its IUPAC name is 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide.

Molecular Properties

Compound Name2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide
PubChem CID70341930
Molecular FormulaC28H33Br2IN2O2
Molecular Weight716.30 g/mol
Exact Mass714.00
IUPAC Name2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide
SMILESO=C(NC1CCN(CC2CCCCCCC2)CC1)C1(I)c2cc(Br)ccc2Oc2ccc(Br)cc21
InChIInChI=1S/C28H33Br2IN2O2/c29-20-8-10-25-23(16-20)28(31,24-17-21(30)9-11-26(24)35-25)27(34)32-22-12-14-33(15-13-22)18-19-6-4-2-1-3-5-7-19/h8-11,16-17,19,22H,1-7,12-15,18H2,(H,32,34)
InChIKeyPGKMSIAHLKXYNF-UHFFFAOYSA-N
XLogP7.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.30
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide?
The IUPAC name of 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide (CID 70341930) is 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide.
What is the SMILES notation for 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide?
The canonical SMILES for 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide is O=C(NC1CCN(CC2CCCCCCC2)CC1)C1(I)c2cc(Br)ccc2Oc2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide?
The InChIKey is PGKMSIAHLKXYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33Br2IN2O2/c29-20-8-10-25-23(16-20)28(31,24-17-21(30)9-11-26(24)35-25)27(34)32-22-12-14-33(15-13-22)18-19-6-4-2-1-3-5-7-19/h8-11,16-17,19,22H,1-7,12-15,18H2,(H,32,34).
What are the key properties of 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide?
2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide has a molecular weight of 716.30 g/mol, XLogP of 7.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-N-[1-(cyclooctylmethyl)piperidin-4-yl]-9-iodoxanthene-9-carboxamide is sourced from PubChem (CID 70341930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).