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

C28H41N9O — CID 144936738

IUPAC20,24-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
SMILESCC.CN1CCCN(C)c2ncc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)CC1=O.[H][H]
InChIInChI=1S/C26H33N9O.C2H6.H2/c1-32-9-4-10-33(2)26-28-16-21(17-29-26)23-7-8-27-25(31-23)30-22-6-3-5-20(15-22)18-34-11-13-35(14-12-34)19-24(32)36;1-2;/h3,5-8,15-17H,4,9-14,18-19H2,1-2H3,(H,27,30,31);1-2H3;1H
InChIKeyOCDONBUVNAMTQR-UHFFFAOYSA-N
MW519.70 g/mol
LogP3.37
Rot. Bonds

About 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

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 (PubChem CID 144936738) has the molecular formula C28H41N9O and a molecular weight of 519.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20,24-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
PubChem CID144936738
Molecular FormulaC28H41N9O
Molecular Weight519.70 g/mol
Exact Mass519.34
IUPAC Name20,24-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
SMILESCC.CN1CCCN(C)c2ncc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)CC1=O.[H][H]
InChIInChI=1S/C26H33N9O.C2H6.H2/c1-32-9-4-10-33(2)26-28-16-21(17-29-26)23-7-8-27-25(31-23)30-22-6-3-5-20(15-22)18-34-11-13-35(14-12-34)19-24(32)36;1-2;/h3,5-8,15-17H,4,9-14,18-19H2,1-2H3,(H,27,30,31);1-2H3;1H
InChIKeyOCDONBUVNAMTQR-UHFFFAOYSA-N
XLogP3.37
TPSA93.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.70
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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

Launch Full Analysis

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-nonaen-18-one
CID 118428100
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
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
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-5,7,17,20,24,26,33-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
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
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
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
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-(oxolan-2-ylmethyl)-5,7,14,17,23,26,33-heptazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
CID 146927022

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.CN1CCCN(C)c2ncc(cn2)-c2ccnc(n2)Nc2cccc(c2)CN2CCN(CC2)CC1=O.[H][H].
What is the InChIKey of 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?
The InChIKey is OCDONBUVNAMTQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9O.C2H6.H2/c1-32-9-4-10-33(2)26-28-16-21(17-29-26)23-7-8-27-25(31-23)30-22-6-3-5-20(15-22)18-34-11-13-35(14-12-34)19-24(32)36;1-2;/h3,5-8,15-17H,4,9-14,18-19H2,1-2H3,(H,27,30,31);1-2H3;1H.
What are the key properties of 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?
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 has a molecular weight of 519.70 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).