8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]

C28H28Br2N2 — CID 102213258

IUPAC8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]
SMILESBrc1cccc2c3c([nH]c12)C(C1CCCC1)c1c([nH]c2c(Br)cccc12)C1(CCCC1)C3
InChIInChI=1S/C28H28Br2N2/c29-20-11-5-9-17-19-15-28(13-3-4-14-28)27-23(18-10-6-12-21(30)25(18)32-27)22(16-7-1-2-8-16)26(19)31-24(17)20/h5-6,9-12,16,22,31-32H,1-4,7-8,13-15H2
InChIKeyJNRQGQWHQRJCRH-UHFFFAOYSA-N
MW552.35 g/mol
LogP8.86
Rot. Bonds1

About 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]

8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] (PubChem CID 102213258) has the molecular formula C28H28Br2N2 and a molecular weight of 552.35 g/mol. Its IUPAC name is 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane].

Molecular Properties

Compound Name8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]
PubChem CID102213258
Molecular FormulaC28H28Br2N2
Molecular Weight552.35 g/mol
Exact Mass550.06
IUPAC Name8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]
SMILESBrc1cccc2c3c([nH]c12)C(C1CCCC1)c1c([nH]c2c(Br)cccc12)C1(CCCC1)C3
InChIInChI=1S/C28H28Br2N2/c29-20-11-5-9-17-19-15-28(13-3-4-14-28)27-23(18-10-6-12-21(30)25(18)32-27)22(16-7-1-2-8-16)26(19)31-24(17)20/h5-6,9-12,16,22,31-32H,1-4,7-8,13-15H2
InChIKeyJNRQGQWHQRJCRH-UHFFFAOYSA-N
XLogP8.86
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.35
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Analyze 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]?
The IUPAC name of 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] (CID 102213258) is 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane].
What is the SMILES notation for 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]?
The canonical SMILES for 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] is Brc1cccc2c3c([nH]c12)C(C1CCCC1)c1c([nH]c2c(Br)cccc12)C1(CCCC1)C3.
What is the InChIKey of 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]?
The InChIKey is JNRQGQWHQRJCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Br2N2/c29-20-11-5-9-17-19-15-28(13-3-4-14-28)27-23(18-10-6-12-21(30)25(18)32-27)22(16-7-1-2-8-16)26(19)31-24(17)20/h5-6,9-12,16,22,31-32H,1-4,7-8,13-15H2.
What are the key properties of 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane]?
8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] has a molecular weight of 552.35 g/mol, XLogP of 8.86, 1 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8,19-dibromo-2-cyclopentylspiro[10,21-diazapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),3(11),4(9),5,7,15(20),16,18-octaene-12,1'-cyclopentane] is sourced from PubChem (CID 102213258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).