25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one

C30H38N4O3 — CID 143660257

IUPAC25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
SMILESCOc1cc2ncnc3c2cc1OCCCCCCCC(=O)C1CCCN(Cc2ccc(C)cc2N3)C1
InChIInChI=1S/C30H38N4O3/c1-21-11-12-22-18-34-13-8-9-23(19-34)27(35)10-6-4-3-5-7-14-37-29-16-24-26(17-28(29)36-2)31-20-32-30(24)33-25(22)15-21/h11-12,15-17,20,23H,3-10,13-14,18-19H2,1-2H3,(H,31,32,33)
InChIKeyULFZTXCWBFEQQS-UHFFFAOYSA-N
MW502.66 g/mol
LogP6.20
Rot. Bonds1

About 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one

25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one (PubChem CID 143660257) has the molecular formula C30H38N4O3 and a molecular weight of 502.66 g/mol. Its IUPAC name is 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one.

Molecular Properties

Compound Name25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
PubChem CID143660257
Molecular FormulaC30H38N4O3
Molecular Weight502.66 g/mol
Exact Mass502.29
IUPAC Name25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one
SMILESCOc1cc2ncnc3c2cc1OCCCCCCCC(=O)C1CCCN(Cc2ccc(C)cc2N3)C1
InChIInChI=1S/C30H38N4O3/c1-21-11-12-22-18-34-13-8-9-23(19-34)27(35)10-6-4-3-5-7-14-37-29-16-24-26(17-28(29)36-2)31-20-32-30(24)33-25(22)15-21/h11-12,15-17,20,23H,3-10,13-14,18-19H2,1-2H3,(H,31,32,33)
InChIKeyULFZTXCWBFEQQS-UHFFFAOYSA-N
XLogP6.20
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one with MolForge

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Related Compounds

18-methoxy-5,10-dimethyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 59800714
5-bromo-18-methoxy-10-methyl-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene;dihydrobromide
CID 24889059
5-bromo-10-methyl-18-[[(2R)-oxiran-2-yl]methoxy]-16-oxa-2,10,21,23-tetrazatetracyclo[15.6.2.03,8.020,24]pentacosa-1(23),3(8),4,6,17,19,21,24-octaene
CID 90393104
5-chloro-19-methoxy-14-(2-morpholin-4-ylethyl)-17-oxa-2,14,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3(8),4,6,18,20,22,25-octaene-10,13-dione
CID 158044489
5-bromo-6-fluoro-19-methoxy-10-methyl-13-(2-methylphenyl)-17-oxa-2,10,13,22,24-pentazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaene
CID 143239617
(11S)-5-chloro-6-fluoro-10,11-dimethyl-19-(3-piperazin-1-ylpropoxy)-17-oxa-2,10,22,24-tetrazatetracyclo[16.6.2.03,8.021,25]hexacosa-1(24),3,5,7,18,20,22,25-octaen-12-one
CID 161290222
(14S)-13,14-dimethyl-22-[3-(4-methylpiperazin-1-yl)propoxy]-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176031
5-chloro-6-fluoro-21-methoxy-19-oxa-2,10,16,24,26-pentazapentacyclo[18.6.2.03,8.010,14.023,27]octacosa-1(26),3,5,7,20,22,24,27-octaen-14-ol
CID 11306007
(14S)-22-[(2S)-2-hydroxy-3-(4-hydroxypiperidin-1-yl)propoxy]-13,14-dimethyl-5,7,20-trioxa-2,13,25,27-tetrazapentacyclo[19.6.2.03,11.04,8.024,28]nonacosa-1(27),3(11),4(8),9,21,23,25,28-octaen-15-one
CID 59176047
5-chloro-20-methoxy-15-[2-(2-pyridin-4-ylethylamino)acetyl]-18-oxa-2,12,15,23,25-pentazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaen-13-one
CID 66717994
(12R)-5-chloro-20-(2-(18F)fluoroethoxy)-12-propan-2-yl-18-oxa-2,14,23,25-tetrazatetracyclo[17.6.2.03,8.022,26]heptacosa-1(25),3(8),4,6,19,21,23,26-octaene-10,13-dione
CID 157101156
(2S)-1-[(13-methyl-5,7,19-trioxa-2,13,24,26-tetrazapentacyclo[18.6.2.03,11.04,8.023,27]octacosa-1(26),3(11),4(8),9,20,22,24,27-octaen-21-yl)oxy]-3-piperidin-1-ylpropan-2-ol
CID 25054080

Frequently Asked Questions

What is the IUPAC name of 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one?
The IUPAC name of 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one (CID 143660257) is 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one.
What is the SMILES notation for 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one?
The canonical SMILES for 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one is COc1cc2ncnc3c2cc1OCCCCCCCC(=O)C1CCCN(Cc2ccc(C)cc2N3)C1.
What is the InChIKey of 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one?
The InChIKey is ULFZTXCWBFEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O3/c1-21-11-12-22-18-34-13-8-9-23(19-34)27(35)10-6-4-3-5-7-14-37-29-16-24-26(17-28(29)36-2)31-20-32-30(24)33-25(22)15-21/h11-12,15-17,20,23H,3-10,13-14,18-19H2,1-2H3,(H,31,32,33).
What are the key properties of 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one?
25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one has a molecular weight of 502.66 g/mol, XLogP of 6.20, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 25-methoxy-5-methyl-23-oxa-2,10,28,30-tetrazapentacyclo[22.6.2.110,14.03,8.027,31]tritriaconta-1(30),3(8),4,6,24,26,28,31-octaen-15-one is sourced from PubChem (CID 143660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).