(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione

C26H30Cl2N6O3 — CID 122193185

IUPAC(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C26H30Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h1,3,6-9,13-14,22,30H,2,4-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/b3-1+/t22-/m0/s1
InChIKeyINHHPEGPWFCJLB-WHLCUDGSSA-N
MW545.47 g/mol
LogP3.46
Rot. Bonds

About (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione

(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione (PubChem CID 122193185) has the molecular formula C26H30Cl2N6O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione.

Molecular Properties

Compound Name(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione
PubChem CID122193185
Molecular FormulaC26H30Cl2N6O3
Molecular Weight545.47 g/mol
Exact Mass544.18
IUPAC Name(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione
SMILESN/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1
InChIInChI=1S/C26H30Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h1,3,6-9,13-14,22,30H,2,4-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/b3-1+/t22-/m0/s1
InChIKeyINHHPEGPWFCJLB-WHLCUDGSSA-N
XLogP3.46
TPSA121.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.47
LogP ≤ 53.46
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,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione?
The IUPAC name of (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione (CID 122193185) is (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione.
What is the SMILES notation for (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione?
The canonical SMILES for (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione is N/C1=N/Cc2cc(Cl)c(c(Cl)c2)NC(=O)CNCC/C=C/COc2ccc(cc2)N2CCC[C@H]2C(=O)N1.
What is the InChIKey of (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione?
The InChIKey is INHHPEGPWFCJLB-WHLCUDGSSA-N. The full InChI is InChI=1S/C26H30Cl2N6O3/c27-20-13-17-14-21(28)24(20)32-23(35)16-30-10-2-1-3-12-37-19-8-6-18(7-9-19)34-11-4-5-22(34)25(36)33-26(29)31-15-17/h1,3,6-9,13-14,22,30H,2,4-5,10-12,15-16H2,(H,32,35)(H3,29,31,33,36)/b3-1+/t22-/m0/s1.
What are the key properties of (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione?
(6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione has a molecular weight of 545.47 g/mol, XLogP of 3.46, 0 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,22E)-9-amino-14,31-dichloro-25-oxa-2,8,10,16,19-pentazatetracyclo[24.2.2.212,15.02,6]dotriaconta-1(28),9,12,14,22,26,29,31-octaene-7,17-dione is sourced from PubChem (CID 122193185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).