5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one

C22H28N6O3 — CID 59442238

IUPAC5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one
SMILESCOc1cc2cc(c1OC)CN(C)CC(=O)N(C)CCCc1c[nH]c3ncnc(c13)N2
InChIInChI=1S/C22H28N6O3/c1-27-11-15-8-16(9-17(30-3)20(15)31-4)26-22-19-14(10-23-21(19)24-13-25-22)6-5-7-28(2)18(29)12-27/h8-10,13H,5-7,11-12H2,1-4H3,(H2,23,24,25,26)
InChIKeyDBJYPUXYNKXFJA-UHFFFAOYSA-N
MW424.51 g/mol
LogP2.56
Rot. Bonds2

About 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one

5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one (PubChem CID 59442238) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one.

Molecular Properties

Compound Name5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one
PubChem CID59442238
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one
SMILESCOc1cc2cc(c1OC)CN(C)CC(=O)N(C)CCCc1c[nH]c3ncnc(c13)N2
InChIInChI=1S/C22H28N6O3/c1-27-11-15-8-16(9-17(30-3)20(15)31-4)26-22-19-14(10-23-21(19)24-13-25-22)6-5-7-28(2)18(29)12-27/h8-10,13H,5-7,11-12H2,1-4H3,(H2,23,24,25,26)
InChIKeyDBJYPUXYNKXFJA-UHFFFAOYSA-N
XLogP2.56
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one with MolForge

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Related Compounds

6-methoxy-9,14-dimethyl-2,9,14,20,22-pentazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(25),3(26),4,6,18,21,23-heptaen-13-one
CID 71030431
11,14,17-trimethyl-2,11,14,17,21,23,25-heptazatetracyclo[17.6.1.13,7.022,26]heptacosa-1(25),3,5,7(27),19,22(26),23-heptaene-10,13-dione
CID 59442168
13,16-dimethyl-8-oxa-2,13,16,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-12-one
CID 59442241
(12R)-12-(hydroxymethyl)-6-methoxy-14-methyl-8-oxa-2,11,14,20,22,24-hexazatetracyclo[16.6.1.13,7.021,25]hexacosa-1(24),3(26),4,6,18,21(25),22-heptaen-10-one
CID 71053657
6-(2-hydroxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442293
11-cyclohexyl-6-methoxy-15-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one
CID 59442391
13-methoxy-7-methyl-12-(propylamino)-10-oxa-3,7,16,18,20,22-hexazapentacyclo[15.6.1.13,5.111,15.021,24]hexacosa-1(23),11,13,15(25),17,19,21(24)-heptaen-8-one
CID 143753490
17-oxa-1,5,7,9,11,23-hexazapentacyclo[21.2.2.13,6.112,16.010,29]nonacosa-3,6(29),7,9,12(28),13,15-heptaen-22-one
CID 59442367
(10S)-10-benzyl-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),4,6,16,19(23),20-hexaen-11-one
CID 71030345
18-(benzenesulfonyl)-10-(hydroxymethyl)-6-methoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(23),3(24),4,6,16,19,21-heptaen-11-one
CID 59442456
6-(2-ethoxyethoxy)-11-methyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3,5,17,20(24),21-hexaen-10-one
CID 25183448
6-[2-[ethyl(2-methoxyethyl)amino]ethoxy]-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),4,6,17,20(24),21-hexaen-10-one
CID 25183300

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one?
The IUPAC name of 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one (CID 59442238) is 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one.
What is the SMILES notation for 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one?
The canonical SMILES for 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one is COc1cc2cc(c1OC)CN(C)CC(=O)N(C)CCCc1c[nH]c3ncnc(c13)N2.
What is the InChIKey of 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one?
The InChIKey is DBJYPUXYNKXFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-27-11-15-8-16(9-17(30-3)20(15)31-4)26-22-19-14(10-23-21(19)24-13-25-22)6-5-7-28(2)18(29)12-27/h8-10,13H,5-7,11-12H2,1-4H3,(H2,23,24,25,26).
What are the key properties of 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one?
5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one has a molecular weight of 424.51 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-9,12-dimethyl-2,9,12,18,20,22-hexazatetracyclo[14.6.1.13,7.019,23]tetracosa-1(22),3(24),4,6,16,19(23),20-heptaen-11-one is sourced from PubChem (CID 59442238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).