16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride

C17H19ClN4O — CID 18975430

IUPAC16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride
SMILESCCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl
InChIInChI=1S/C17H18N4O.ClH/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13;/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22);1H
InChIKeySTAYURDZWHFLIL-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.82
Rot. Bonds3

About 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride

16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride (PubChem CID 18975430) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride.

Molecular Properties

Compound Name16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride
PubChem CID18975430
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride
SMILESCCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl
InChIInChI=1S/C17H18N4O.ClH/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13;/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22);1H
InChIKeySTAYURDZWHFLIL-UHFFFAOYSA-N
XLogP2.82
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride with MolForge

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Related Compounds

14-Phenyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 70082624
5H,10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
CID 10353549
N-(3,4-Dimethyl-phenyl)-2-imidazol-1-yl-acetamide
CID 686405
N-(3-imidazol-1-ylpropyl)-N'-(1-phenylethyl)oxamide
CID 2861400
1'-Methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
CID 10062914
13-Fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
CID 10198663
16,16-Dimethyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 15291364
ethyl N-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)carbamate
CID 15293015
1-Benzyl-3-(7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-13-yl)urea
CID 15293016
Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,1'-cyclopropane]-7-one
CID 18918189
8-(3-methylureido)-5H,10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-4-one
CID 18975395
16-Amino-16-propyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
CID 18975429

Frequently Asked Questions

What is the IUPAC name of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride?
The IUPAC name of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride (CID 18975430) is 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride.
What is the SMILES notation for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride?
The canonical SMILES for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride is CCCCC1(N)c2ccccc2-c2[nH]c(=O)c3nccn3c21.Cl.
What is the InChIKey of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride?
The InChIKey is STAYURDZWHFLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O.ClH/c1-2-3-8-17(18)12-7-5-4-6-11(12)13-14(17)21-10-9-19-15(21)16(22)20-13;/h4-7,9-10H,2-3,8,18H2,1H3,(H,20,22);1H.
What are the key properties of 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride?
16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride has a molecular weight of 330.82 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one;hydrochloride is sourced from PubChem (CID 18975430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).