31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione

C34H33N5O2 — CID 16734945

IUPAC31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione
SMILESCN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C34H33N5O2/c1-37(2)32-22-10-7-8-18-38-20-26(24-12-3-5-14-28(24)38)30-31(34(41)36-33(30)40)27-21-39(29-15-6-4-13-25(27)29)19-9-11-23(35-32)17-16-22/h3-6,12-17,20-21H,7-11,18-19H2,1-2H3,(H,36,40,41)
InChIKeyWHEOASILVTUPNR-UHFFFAOYSA-N
MW543.67 g/mol
LogP5.59
Rot. Bonds1

About 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione

31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione (PubChem CID 16734945) has the molecular formula C34H33N5O2 and a molecular weight of 543.67 g/mol. Its IUPAC name is 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione.

Molecular Properties

Compound Name31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione
PubChem CID16734945
Molecular FormulaC34H33N5O2
Molecular Weight543.67 g/mol
Exact Mass543.26
IUPAC Name31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione
SMILESCN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C34H33N5O2/c1-37(2)32-22-10-7-8-18-38-20-26(24-12-3-5-14-28(24)38)30-31(34(41)36-33(30)40)27-21-39(29-15-6-4-13-25(27)29)19-9-11-23(35-32)17-16-22/h3-6,12-17,20-21H,7-11,18-19H2,1-2H3,(H,36,40,41)
InChIKeyWHEOASILVTUPNR-UHFFFAOYSA-N
XLogP5.59
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.67
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione?
The IUPAC name of 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione (CID 16734945) is 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione.
What is the SMILES notation for 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione?
The canonical SMILES for 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione is CN(C)c1nc2ccc1CCCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2.
What is the InChIKey of 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione?
The InChIKey is WHEOASILVTUPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N5O2/c1-37(2)32-22-10-7-8-18-38-20-26(24-12-3-5-14-28(24)38)30-31(34(41)36-33(30)40)27-21-39(29-15-6-4-13-25(27)29)19-9-11-23(35-32)17-16-22/h3-6,12-17,20-21H,7-11,18-19H2,1-2H3,(H,36,40,41).
What are the key properties of 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione?
31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione has a molecular weight of 543.67 g/mol, XLogP of 5.59, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(dimethylamino)-5,15,25,32-tetrazaheptacyclo[28.2.2.15,12.118,25.06,11.013,17.019,24]hexatriaconta-1(32),6,8,10,12(36),13(17),18(35),19,21,23,30,33-dodecaene-14,16-dione is sourced from PubChem (CID 16734945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).