25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one

C30H22N4O2 — CID 170077465

IUPAC25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one
SMILESCc1cc2nc3n(c2cc1C)C(O)c1ccc2c4c1c-3ccc4c(=O)n1c3cc(C)c(C)cc3nc21
InChIInChI=1S/C30H22N4O2/c1-13-9-21-23(11-15(13)3)33-27(31-21)17-5-7-20-26-18(6-8-19(25(17)26)29(33)35)28-32-22-10-14(2)16(4)12-24(22)34(28)30(20)36/h5-12,29,35H,1-4H3
InChIKeyXSPAXECFEOSLPS-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.69
Rot. Bonds

About 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one

25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one (PubChem CID 170077465) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one.

Molecular Properties

Compound Name25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one
PubChem CID170077465
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one
SMILESCc1cc2nc3n(c2cc1C)C(O)c1ccc2c4c1c-3ccc4c(=O)n1c3cc(C)c(C)cc3nc21
InChIInChI=1S/C30H22N4O2/c1-13-9-21-23(11-15(13)3)33-27(31-21)17-5-7-20-26-18(6-8-19(25(17)26)29(33)35)28-32-22-10-14(2)16(4)12-24(22)34(28)30(20)36/h5-12,29,35H,1-4H3
InChIKeyXSPAXECFEOSLPS-UHFFFAOYSA-N
XLogP5.69
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one?
The IUPAC name of 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one (CID 170077465) is 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one.
What is the SMILES notation for 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one?
The canonical SMILES for 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one is Cc1cc2nc3n(c2cc1C)C(O)c1ccc2c4c1c-3ccc4c(=O)n1c3cc(C)c(C)cc3nc21.
What is the InChIKey of 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one?
The InChIKey is XSPAXECFEOSLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-13-9-21-23(11-15(13)3)33-27(31-21)17-5-7-20-26-18(6-8-19(25(17)26)29(33)35)28-32-22-10-14(2)16(4)12-24(22)34(28)30(20)36/h5-12,29,35H,1-4H3.
What are the key properties of 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one?
25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one has a molecular weight of 470.53 g/mol, XLogP of 5.69, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 25-hydroxy-6,7,20,21-tetramethyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(28),2,4(9),5,7,12(29),13,15(30),16,18(23),19,21,26-tridecaen-11-one is sourced from PubChem (CID 170077465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).