31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione

C33H31N5O2 — CID 24746625

IUPAC31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione
SMILESCN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C33H31N5O2/c1-36(2)31-21-9-7-17-37-19-25(23-11-3-5-13-27(23)37)29-30(33(40)35-32(29)39)26-20-38(28-14-6-4-12-24(26)28)18-8-10-22(34-31)16-15-21/h3-6,11-16,19-20H,7-10,17-18H2,1-2H3,(H,35,39,40)
InChIKeyRBUVCVIKSPNSSA-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.20
Rot. Bonds1

About 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione

31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione (PubChem CID 24746625) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione.

Molecular Properties

Compound Name31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione
PubChem CID24746625
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione
SMILESCN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C33H31N5O2/c1-36(2)31-21-9-7-17-37-19-25(23-11-3-5-13-27(23)37)29-30(33(40)35-32(29)39)26-20-38(28-14-6-4-12-24(26)28)18-8-10-22(34-31)16-15-21/h3-6,11-16,19-20H,7-10,17-18H2,1-2H3,(H,35,39,40)
InChIKeyRBUVCVIKSPNSSA-UHFFFAOYSA-N
XLogP5.20
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione?
The IUPAC name of 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione (CID 24746625) is 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione.
What is the SMILES notation for 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione?
The canonical SMILES for 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione is CN(C)c1nc2ccc1CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2.
What is the InChIKey of 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione?
The InChIKey is RBUVCVIKSPNSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-36(2)31-21-9-7-17-37-19-25(23-11-3-5-13-27(23)37)29-30(33(40)35-32(29)39)26-20-38(28-14-6-4-12-24(26)28)18-8-10-22(34-31)16-15-21/h3-6,11-16,19-20H,7-10,17-18H2,1-2H3,(H,35,39,40).
What are the key properties of 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione?
31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione has a molecular weight of 529.64 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 31-(dimethylamino)-5,15,25,30-tetrazaheptacyclo[27.2.2.15,12.118,25.06,11.013,17.019,24]pentatriaconta-1(31),6,8,10,12(35),13(17),18(34),19,21,23,29,32-dodecaene-14,16-dione is sourced from PubChem (CID 24746625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).