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

C27H34N8O — CID 118428100

IUPAC20,24-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
SMILESCN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C(=O)C1
InChIInChI=1S/C27H34N8O/c1-32-11-4-12-33(2)25-8-7-22(18-29-25)24-9-10-28-27(31-24)30-23-6-3-5-21(17-23)19-34-13-15-35(16-14-34)26(36)20-32/h3,5-10,17-18H,4,11-16,19-20H2,1-2H3,(H,28,30,31)
InChIKeyZQUFWRBEDMEHSD-UHFFFAOYSA-N
MW486.62 g/mol
LogP2.70
Rot. Bonds

About 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

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 (PubChem CID 118428100) has the molecular formula C27H34N8O and a molecular weight of 486.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20,24-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
PubChem CID118428100
Molecular FormulaC27H34N8O
Molecular Weight486.62 g/mol
Exact Mass486.29
IUPAC Name20,24-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
SMILESCN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C(=O)C1
InChIInChI=1S/C27H34N8O/c1-32-11-4-12-33(2)25-8-7-22(18-29-25)24-9-10-28-27(31-24)30-23-6-3-5-21(17-23)19-34-13-15-35(16-14-34)26(36)20-32/h3,5-10,17-18H,4,11-16,19-20H2,1-2H3,(H,28,30,31)
InChIKeyZQUFWRBEDMEHSD-UHFFFAOYSA-N
XLogP2.70
TPSA80.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-5,7,17,20,24,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-14-ol
CID 134238397
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
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
5,7,14,17,20,27,29,36-octazahexacyclo[26.2.2.214,17.12,6.18,12.023,27]hexatriaconta-1(30),2(36),3,5,8,10,12(35),28,31-nonaene
CID 134238353
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
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
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
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
(18S)-24-methyl-5,7,14,20,24,32-hexazapentacyclo[24.2.2.12,6.18,12.014,18]dotriaconta-1(29),2(32),3,5,8,10,12(31),26(30),27-nonaen-19-one
CID 70804620
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCN(C)c2ccc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is ZQUFWRBEDMEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O/c1-32-11-4-12-33(2)25-8-7-22(18-29-25)24-9-10-28-27(31-24)30-23-6-3-5-21(17-23)19-34-13-15-35(16-14-34)26(36)20-32/h3,5-10,17-18H,4,11-16,19-20H2,1-2H3,(H,28,30,31).
What are the key properties of 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?
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 has a molecular weight of 486.62 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118428100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).