3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene

C26H24N4O2 — CID 15413561

IUPAC3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
SMILESc1cc2nc(c1)CNc1ccccc1OCc1cccc(n1)COc1ccccc1NC2
InChIInChI=1S/C26H24N4O2/c1-3-13-25-23(11-1)27-15-19-7-5-8-20(29-19)16-28-24-12-2-4-14-26(24)32-18-22-10-6-9-21(30-22)17-31-25/h1-14,27-28H,15-18H2
InChIKeyLAMFGCDMTCIENL-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.17
Rot. Bonds

About 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene

3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene (PubChem CID 15413561) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene.

Molecular Properties

Compound Name3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
PubChem CID15413561
Molecular FormulaC26H24N4O2
Molecular Weight424.50 g/mol
Exact Mass424.19
IUPAC Name3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene
SMILESc1cc2nc(c1)CNc1ccccc1OCc1cccc(n1)COc1ccccc1NC2
InChIInChI=1S/C26H24N4O2/c1-3-13-25-23(11-1)27-15-19-7-5-8-20(29-19)16-28-24-12-2-4-14-26(24)32-18-22-10-6-9-21(30-22)17-31-25/h1-14,27-28H,15-18H2
InChIKeyLAMFGCDMTCIENL-UHFFFAOYSA-N
XLogP5.17
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The IUPAC name of 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene (CID 15413561) is 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene.
What is the SMILES notation for 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The canonical SMILES for 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene is c1cc2nc(c1)CNc1ccccc1OCc1cccc(n1)COc1ccccc1NC2.
What is the InChIKey of 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
The InChIKey is LAMFGCDMTCIENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-3-13-25-23(11-1)27-15-19-7-5-8-20(29-19)16-28-24-12-2-4-14-26(24)32-18-22-10-6-9-21(30-22)17-31-25/h1-14,27-28H,15-18H2.
What are the key properties of 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene?
3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene has a molecular weight of 424.50 g/mol, XLogP of 5.17, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,25-dioxa-10,18,31,32-tetrazapentacyclo[25.3.1.112,16.04,9.019,24]dotriaconta-1(31),4,6,8,12(32),13,15,19,21,23,27,29-dodecaene is sourced from PubChem (CID 15413561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).