7-amino-19-methyl-3-(2-methylpropyl)-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

C25H26N4O — CID 158774093

IUPAC7-amino-19-methyl-3-(2-methylpropyl)-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)Cn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)CC3
InChIInChI=1S/C25H26N4O/c1-13(2)11-29-20-8-4-14(26)10-17(20)23-15-6-9-21(30)24(15)22-16(25(23)29)5-7-19-18(22)12-28(3)27-19/h4,8,10,12-13H,5-7,9,11,26H2,1-3H3
InChIKeyITFCOCMGGSNWHF-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.66
Rot. Bonds2

About 7-amino-19-methyl-3-(2-methylpropyl)-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

7-amino-19-methyl-3-(2-methylpropyl)-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 158774093) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 7-amino-19-methyl-3-(2-methylpropyl)-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 Name7-amino-19-methyl-3-(2-methylpropyl)-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 CID158774093
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name7-amino-19-methyl-3-(2-methylpropyl)-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)Cn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)CC3
InChIInChI=1S/C25H26N4O/c1-13(2)11-29-20-8-4-14(26)10-17(20)23-15-6-9-21(30)24(15)22-16(25(23)29)5-7-19-18(22)12-28(3)27-19/h4,8,10,12-13H,5-7,9,11,26H2,1-3H3
InChIKeyITFCOCMGGSNWHF-UHFFFAOYSA-N
XLogP4.66
TPSA65.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-19-methyl-3-(2-methylpropyl)-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 7-amino-19-methyl-3-(2-methylpropyl)-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 158774093) is 7-amino-19-methyl-3-(2-methylpropyl)-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 7-amino-19-methyl-3-(2-methylpropyl)-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 7-amino-19-methyl-3-(2-methylpropyl)-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)Cn1c2ccc(N)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)CC3.
What is the InChIKey of 7-amino-19-methyl-3-(2-methylpropyl)-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 ITFCOCMGGSNWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O/c1-13(2)11-29-20-8-4-14(26)10-17(20)23-15-6-9-21(30)24(15)22-16(25(23)29)5-7-19-18(22)12-28(3)27-19/h4,8,10,12-13H,5-7,9,11,26H2,1-3H3.
What are the key properties of 7-amino-19-methyl-3-(2-methylpropyl)-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?
7-amino-19-methyl-3-(2-methylpropyl)-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 398.51 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-19-methyl-3-(2-methylpropyl)-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 158774093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).