(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione

C25H28Cl2N6O3 — CID 122193184

IUPAC(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/m0/s1
InChIKeyQZVULTBRCJQMMO-BTFLMBNSSA-N
MW531.44 g/mol
LogP3.07
Rot. Bonds

About (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione

(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione (PubChem CID 122193184) has the molecular formula C25H28Cl2N6O3 and a molecular weight of 531.44 g/mol. Its IUPAC name is (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione.

Molecular Properties

Compound Name(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione
PubChem CID122193184
Molecular FormulaC25H28Cl2N6O3
Molecular Weight531.44 g/mol
Exact Mass530.16
IUPAC Name(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/m0/s1
InChIKeyQZVULTBRCJQMMO-BTFLMBNSSA-N
XLogP3.07
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione?
The IUPAC name of (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione (CID 122193184) is (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione.
What is the SMILES notation for (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione?
The canonical SMILES for (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione is N/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione?
The InChIKey is QZVULTBRCJQMMO-BTFLMBNSSA-N. The full InChI is InChI=1S/C25H28Cl2N6O3/c26-19-12-16-13-20(27)23(19)31-22(34)15-29-9-1-2-11-36-18-7-5-17(6-8-18)33-10-3-4-21(33)24(35)32-25(28)30-14-16/h1-2,5-8,12-13,21,29H,3-4,9-11,14-15H2,(H,31,34)(H3,28,30,32,35)/b2-1+/t21-/m0/s1.
What are the key properties of (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione?
(6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione has a molecular weight of 531.44 g/mol, XLogP of 3.07, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,21E)-9-amino-14,30-dichloro-24-oxa-2,8,10,16,19-pentazatetracyclo[23.2.2.212,15.02,6]hentriaconta-1(27),9,12,14,21,25,28,30-octaene-7,17-dione is sourced from PubChem (CID 122193184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).