[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol

C21H18BrN5O — CID 135139420

IUPAC[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol
SMILESCc1ccc(Cc2nnn3c2Cc2c(Br)ncn2-c2ccc(CO)cc2-3)cc1
InChIInChI=1S/C21H18BrN5O/c1-13-2-4-14(5-3-13)8-16-18-10-20-21(22)23-12-26(20)17-7-6-15(11-28)9-19(17)27(18)25-24-16/h2-7,9,12,28H,8,10-11H2,1H3
InChIKeyUQNYZTRVSHMQJT-UHFFFAOYSA-N
MW436.31 g/mol
LogP3.51
Rot. Bonds3

About [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol

[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol (PubChem CID 135139420) has the molecular formula C21H18BrN5O and a molecular weight of 436.31 g/mol. Its IUPAC name is [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol.

Molecular Properties

Compound Name[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol
PubChem CID135139420
Molecular FormulaC21H18BrN5O
Molecular Weight436.31 g/mol
Exact Mass435.07
IUPAC Name[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol
SMILESCc1ccc(Cc2nnn3c2Cc2c(Br)ncn2-c2ccc(CO)cc2-3)cc1
InChIInChI=1S/C21H18BrN5O/c1-13-2-4-14(5-3-13)8-16-18-10-20-21(22)23-12-26(20)17-7-6-15(11-28)9-19(17)27(18)25-24-16/h2-7,9,12,28H,8,10-11H2,1H3
InChIKeyUQNYZTRVSHMQJT-UHFFFAOYSA-N
XLogP3.51
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.31
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol?
The IUPAC name of [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol (CID 135139420) is [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol.
What is the SMILES notation for [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol?
The canonical SMILES for [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol is Cc1ccc(Cc2nnn3c2Cc2c(Br)ncn2-c2ccc(CO)cc2-3)cc1.
What is the InChIKey of [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol?
The InChIKey is UQNYZTRVSHMQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O/c1-13-2-4-14(5-3-13)8-16-18-10-20-21(22)23-12-26(20)17-7-6-15(11-28)9-19(17)27(18)25-24-16/h2-7,9,12,28H,8,10-11H2,1H3.
What are the key properties of [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol?
[9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol has a molecular weight of 436.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-bromo-5-[(4-methylphenyl)methyl]-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl]methanol is sourced from PubChem (CID 135139420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).