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

C17H18BrN5 — CID 46882398

IUPAC15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1nc(C(C)(C)C)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C17H18BrN5/c1-10-14-8-23-15(20-16(21-23)17(2,3)4)12-7-11(18)5-6-13(12)22(14)9-19-10/h5-7,9H,8H2,1-4H3
InChIKeySQKPTEWYIPLZTB-UHFFFAOYSA-N
MW372.27 g/mol
LogP3.86
Rot. Bonds

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

15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 46882398) has the molecular formula C17H18BrN5 and a molecular weight of 372.27 g/mol. Its IUPAC name is 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID46882398
Molecular FormulaC17H18BrN5
Molecular Weight372.27 g/mol
Exact Mass371.07
IUPAC Name15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCc1ncn2c1Cn1nc(C(C)(C)C)nc1-c1cc(Br)ccc1-2
InChIInChI=1S/C17H18BrN5/c1-10-14-8-23-15(20-16(21-23)17(2,3)4)12-7-11(18)5-6-13(12)22(14)9-19-10/h5-7,9H,8H2,1-4H3
InChIKeySQKPTEWYIPLZTB-UHFFFAOYSA-N
XLogP3.86
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-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 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 46882398) is 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Cc1ncn2c1Cn1nc(C(C)(C)C)nc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is SQKPTEWYIPLZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5/c1-10-14-8-23-15(20-16(21-23)17(2,3)4)12-7-11(18)5-6-13(12)22(14)9-19-10/h5-7,9H,8H2,1-4H3.
What are the key properties of 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 372.27 g/mol, XLogP of 3.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-10-tert-butyl-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 46882398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).