20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione

C33H31N5O2 — CID 24746626

IUPAC20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione
SMILESCN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C33H31N5O2/c1-36(2)29-18-21-9-7-15-37-19-25(23-11-3-5-13-27(23)37)30-31(33(40)35-32(30)39)26-20-38(16-8-10-22(17-21)34-29)28-14-6-4-12-24(26)28/h3-6,11-14,17-20H,7-10,15-16H2,1-2H3,(H,35,39,40)
InChIKeyHCTDQRULARFYTB-UHFFFAOYSA-N
MW529.64 g/mol
LogP5.20
Rot. Bonds1

About 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione

20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione (PubChem CID 24746626) has the molecular formula C33H31N5O2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione.

Molecular Properties

Compound Name20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione
PubChem CID24746626
Molecular FormulaC33H31N5O2
Molecular Weight529.64 g/mol
Exact Mass529.25
IUPAC Name20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione
SMILESCN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2
InChIInChI=1S/C33H31N5O2/c1-36(2)29-18-21-9-7-15-37-19-25(23-11-3-5-13-27(23)37)30-31(33(40)35-32(30)39)26-20-38(16-8-10-22(17-21)34-29)28-14-6-4-12-24(26)28/h3-6,11-14,17-20H,7-10,15-16H2,1-2H3,(H,35,39,40)
InChIKeyHCTDQRULARFYTB-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 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione?
The IUPAC name of 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione (CID 24746626) is 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione.
What is the SMILES notation for 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione?
The canonical SMILES for 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione is CN(C)c1cc2cc(n1)CCCn1cc(c3ccccc31)C1=C(C(=O)NC1=O)c1cn(c3ccccc13)CCC2.
What is the InChIKey of 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione?
The InChIKey is HCTDQRULARFYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O2/c1-36(2)29-18-21-9-7-15-37-19-25(23-11-3-5-13-27(23)37)30-31(33(40)35-32(30)39)26-20-38(16-8-10-22(17-21)34-29)28-14-6-4-12-24(26)28/h3-6,11-14,17-20H,7-10,15-16H2,1-2H3,(H,35,39,40).
What are the key properties of 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione?
20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-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 20-(dimethylamino)-4,14,19,26-tetrazaheptacyclo[24.6.1.17,14.118,22.02,6.08,13.027,32]pentatriaconta-1(33),2(6),7(35),8,10,12,18,20,22(34),27,29,31-dodecaene-3,5-dione is sourced from PubChem (CID 24746626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).