5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C15H14BrN5O — CID 126497606

IUPAC5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(Br)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C15H14BrN5O/c1-9-3-4-11-10(5-9)15-19-18-13(7-22-2)20(15)6-12-14(16)17-8-21(11)12/h3-5,8H,6-7H2,1-2H3
InChIKeyMKZMWPHJSKDMDS-UHFFFAOYSA-N
MW360.22 g/mol
LogP2.71
Rot. Bonds2

About 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 126497606) has the molecular formula C15H14BrN5O and a molecular weight of 360.22 g/mol. Its IUPAC name is 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID126497606
Molecular FormulaC15H14BrN5O
Molecular Weight360.22 g/mol
Exact Mass359.04
IUPAC Name5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCOCc1nnc2n1Cc1c(Br)ncn1-c1ccc(C)cc1-2
InChIInChI=1S/C15H14BrN5O/c1-9-3-4-11-10(5-9)15-19-18-13(7-22-2)20(15)6-12-14(16)17-8-21(11)12/h3-5,8H,6-7H2,1-2H3
InChIKeyMKZMWPHJSKDMDS-UHFFFAOYSA-N
XLogP2.71
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.22
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 126497606) is 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is COCc1nnc2n1Cc1c(Br)ncn1-c1ccc(C)cc1-2.
What is the InChIKey of 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is MKZMWPHJSKDMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN5O/c1-9-3-4-11-10(5-9)15-19-18-13(7-22-2)20(15)6-12-14(16)17-8-21(11)12/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 360.22 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9-(methoxymethyl)-15-methyl-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 126497606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).