19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C25H23N3O2 — CID 58035428

IUPAC19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CCC5=O)-c1cn(C)nc1CC4
InChIInChI=1S/C25H23N3O2/c1-12(2)25(30)13-4-7-18-16(10-13)22-14-6-9-20(29)23(14)21-15(24(22)26-18)5-8-19-17(21)11-28(3)27-19/h4,7,10-12,26H,5-6,8-9H2,1-3H3
InChIKeyFJHULHAGIUUXLK-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.79
Rot. Bonds2

About 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 58035428) has the molecular formula C25H23N3O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID58035428
Molecular FormulaC25H23N3O2
Molecular Weight397.48 g/mol
Exact Mass397.18
IUPAC Name19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCC(C)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CCC5=O)-c1cn(C)nc1CC4
InChIInChI=1S/C25H23N3O2/c1-12(2)25(30)13-4-7-18-16(10-13)22-14-6-9-20(29)23(14)21-15(24(22)26-18)5-8-19-17(21)11-28(3)27-19/h4,7,10-12,26H,5-6,8-9H2,1-3H3
InChIKeyFJHULHAGIUUXLK-UHFFFAOYSA-N
XLogP4.79
TPSA67.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 58035428) is 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CC(C)C(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)CCC5=O)-c1cn(C)nc1CC4.
What is the InChIKey of 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is FJHULHAGIUUXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O2/c1-12(2)25(30)13-4-7-18-16(10-13)22-14-6-9-20(29)23(14)21-15(24(22)26-18)5-8-19-17(21)11-28(3)27-19/h4,7,10-12,26H,5-6,8-9H2,1-3H3.
What are the key properties of 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 397.48 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-7-(2-methylpropanoyl)-3,19,20-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 58035428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).