methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate

C30H37N7O3 — CID 135208276

IUPACmethyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
SMILESCOC(=O)C1CN2CCN1Cc1cccc(c1)Nc1nccc(n1)-c1ccc(nc1)N(C)CCCC(C)C(=O)C2
InChIInChI=1S/C30H37N7O3/c1-21-6-5-13-35(2)28-10-9-23(17-32-28)25-11-12-31-30(34-25)33-24-8-4-7-22(16-24)18-37-15-14-36(20-27(21)38)19-26(37)29(39)40-3/h4,7-12,16-17,21,26H,5-6,13-15,18-20H2,1-3H3,(H,31,33,34)
InChIKeyHMENTHSSJMXJOW-UHFFFAOYSA-N
MW543.67 g/mol
LogP3.38
Rot. Bonds1

About methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate

methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate (PubChem CID 135208276) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate.

Molecular Properties

Compound Namemethyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
PubChem CID135208276
Molecular FormulaC30H37N7O3
Molecular Weight543.67 g/mol
Exact Mass543.30
IUPAC Namemethyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate
SMILESCOC(=O)C1CN2CCN1Cc1cccc(c1)Nc1nccc(n1)-c1ccc(nc1)N(C)CCCC(C)C(=O)C2
InChIInChI=1S/C30H37N7O3/c1-21-6-5-13-35(2)28-10-9-23(17-32-28)25-11-12-31-30(34-25)33-24-8-4-7-22(16-24)18-37-15-14-36(20-27(21)38)19-26(37)29(39)40-3/h4,7-12,16-17,21,26H,5-6,13-15,18-20H2,1-3H3,(H,31,33,34)
InChIKeyHMENTHSSJMXJOW-UHFFFAOYSA-N
XLogP3.38
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate with MolForge

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

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Related Compounds

benzyl 20,24-dimethyl-19-oxo-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-16-carboxylate
CID 118427993
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene
CID 123266067
4-[2-[(20,24-dimethyl-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-15-yl)methoxy]ethyl]morpholine
CID 134238415
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-18-one
CID 118428100
16-methyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427717
20,24-dimethyl-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-13,19-dione
CID 118428093
20,24-dimethyl-5,7,14,17,20,24,26,29,33-nonazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen
CID 144936738
21-(2,2,2-trifluoroacetyl)-5,7,14,17,20,24,31-heptazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaen-19-one
CID 134238364
N-(2-aminoethyl)-N-[[5-(2-aminopyrimidin-4-yl)-2-pyridinyl]methyl]-2,2-difluoropropanamide;2-(4-benzylpiperazin-1-yl)acetaldehyde;20,24-dimethyl-15-[2-(4-methylpiperazin-1-yl)ethoxymethyl]-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one;ethane;molecular hydrogen
CID 144936706
15-(methoxymethyl)-20,24-dimethyl-7-(2-trimethylsilylethoxymethyl)-5,7,14,17,20,24,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 140768444
23-methylsulfonyl-5,7,14,17,20,23,26,33-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 118427949
19-oxo-5,7,14,17,20,21,24,31-octazapentacyclo[21.2.2.214,17.12,6.18,12]hentriaconta-1(25),2(31),3,5,8,10,12(30),23,26-nonaene-21-sulfonamide
CID 134238393

Frequently Asked Questions

What is the IUPAC name of methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate?
The IUPAC name of methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate (CID 135208276) is methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate.
What is the SMILES notation for methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate?
The canonical SMILES for methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate is COC(=O)C1CN2CCN1Cc1cccc(c1)Nc1nccc(n1)-c1ccc(nc1)N(C)CCCC(C)C(=O)C2.
What is the InChIKey of methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate?
The InChIKey is HMENTHSSJMXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-21-6-5-13-35(2)28-10-9-23(17-32-28)25-11-12-31-30(34-25)33-24-8-4-7-22(16-24)18-37-15-14-36(20-27(21)38)19-26(37)29(39)40-3/h4,7-12,16-17,21,26H,5-6,13-15,18-20H2,1-3H3,(H,31,33,34).
What are the key properties of methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate?
methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate has a molecular weight of 543.67 g/mol, XLogP of 3.38, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 20,24-dimethyl-19-oxo-5,7,14,17,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaene-15-carboxylate is sourced from PubChem (CID 135208276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).