N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine

C23H25N7O — CID 155542894

IUPACN-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine
SMILESCN1CCOc2c1cnn1c(-c3ccc4ccnc(NC5CCCCC5)c4c3)nnc21
InChIInChI=1S/C23H25N7O/c1-29-11-12-31-20-19(29)14-25-30-22(27-28-23(20)30)16-8-7-15-9-10-24-21(18(15)13-16)26-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,24,26)
InChIKeyJVSVOIZZHBUDNG-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.91
Rot. Bonds3

About N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine

N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine (PubChem CID 155542894) has the molecular formula C23H25N7O and a molecular weight of 415.50 g/mol. Its IUPAC name is N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine
PubChem CID155542894
Molecular FormulaC23H25N7O
Molecular Weight415.50 g/mol
Exact Mass415.21
IUPAC NameN-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine
SMILESCN1CCOc2c1cnn1c(-c3ccc4ccnc(NC5CCCCC5)c4c3)nnc21
InChIInChI=1S/C23H25N7O/c1-29-11-12-31-20-19(29)14-25-30-22(27-28-23(20)30)16-8-7-15-9-10-24-21(18(15)13-16)26-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,24,26)
InChIKeyJVSVOIZZHBUDNG-UHFFFAOYSA-N
XLogP3.91
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine?
The IUPAC name of N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine (CID 155542894) is N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine.
What is the SMILES notation for N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine?
The canonical SMILES for N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine is CN1CCOc2c1cnn1c(-c3ccc4ccnc(NC5CCCCC5)c4c3)nnc21.
What is the InChIKey of N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine?
The InChIKey is JVSVOIZZHBUDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O/c1-29-11-12-31-20-19(29)14-25-30-22(27-28-23(20)30)16-8-7-15-9-10-24-21(18(15)13-16)26-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,24,26).
What are the key properties of N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine?
N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine has a molecular weight of 415.50 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-(10-methyl-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl)isoquinolin-1-amine is sourced from PubChem (CID 155542894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).