13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine

C18H27N5OS — CID 144680882

IUPAC13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine
SMILESCN1CN(C2CCCCC2)c2c(cnc3[nH]ccc23)C1=O.CNSC
InChIInChI=1S/C16H20N4O.C2H7NS/c1-19-10-20(11-5-3-2-4-6-11)14-12-7-8-17-15(12)18-9-13(14)16(19)21;1-3-4-2/h7-9,11H,2-6,10H2,1H3,(H,17,18);3H,1-2H3
InChIKeyKSAVQPKYGBPVOC-UHFFFAOYSA-N
MW361.52 g/mol
LogP3.23
Rot. Bonds2

About 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine

13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine (PubChem CID 144680882) has the molecular formula C18H27N5OS and a molecular weight of 361.52 g/mol. Its IUPAC name is 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine.

Molecular Properties

Compound Name13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine
PubChem CID144680882
Molecular FormulaC18H27N5OS
Molecular Weight361.52 g/mol
Exact Mass361.19
IUPAC Name13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine
SMILESCN1CN(C2CCCCC2)c2c(cnc3[nH]ccc23)C1=O.CNSC
InChIInChI=1S/C16H20N4O.C2H7NS/c1-19-10-20(11-5-3-2-4-6-11)14-12-7-8-17-15(12)18-9-13(14)16(19)21;1-3-4-2/h7-9,11H,2-6,10H2,1H3,(H,17,18);3H,1-2H3
InChIKeyKSAVQPKYGBPVOC-UHFFFAOYSA-N
XLogP3.23
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.52
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine with MolForge

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Related Compounds

13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 144680913
13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate
CID 144680943
N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfinamide
CID 144680934
N-[[4-(11-ethyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]-N-methylmethanesulfonamide
CID 78323706
1-[4-(11-cyclopropyl-10-methylidene-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]-N-methyl-N-methylsulfanylmethanamine
CID 90335889
13-cyclohexyl-11-methyl-5-(2-trimethylsilylethoxymethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335875
3-cyclobutyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene
CID 141161049
13-[4-(ethylaminomethyl)cyclohexyl]-11-(oxolan-2-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 90335921
11-ethyl-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(2-methoxyethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;11-(methoxymethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methyl-N-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methyl]methanesulfonamide;2-[[4-(11-methyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile;11-(methylsulfanylmethyl)-13-[4-[(2,2,2-trifluoroethylamino)methyl]cyclohexyl]-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one
CID 158049681
2-[[4-(10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl)cyclohexyl]methylamino]acetonitrile
CID 78319926
(13-cyclohexyl-11-cyclopropyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl) thiohypofluorite;ethene
CID 144680919
[11-(cyanomethyl)-13-cyclohexyl-10-oxo-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-5-yl] thiohypofluorite;N-methyl-1-(trifluoromethyl)cyclopropan-1-amine
CID 144680936

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine?
The IUPAC name of 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine (CID 144680882) is 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine.
What is the SMILES notation for 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine?
The canonical SMILES for 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine is CN1CN(C2CCCCC2)c2c(cnc3[nH]ccc23)C1=O.CNSC.
What is the InChIKey of 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine?
The InChIKey is KSAVQPKYGBPVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O.C2H7NS/c1-19-10-20(11-5-3-2-4-6-11)14-12-7-8-17-15(12)18-9-13(14)16(19)21;1-3-4-2/h7-9,11H,2-6,10H2,1H3,(H,17,18);3H,1-2H3.
What are the key properties of 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine?
13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine has a molecular weight of 361.52 g/mol, XLogP of 3.23, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;N-methylsulfanylmethanamine is sourced from PubChem (CID 144680882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).