(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene

C32H26BrN5O — CID 2405485

IUPAC(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
SMILESCOc1ccc(Br)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21
InChIInChI=1S/C32H26BrN5O/c1-21-29-30(25-19-23(33)17-18-28(25)39-2)37-27-16-10-9-15-26(27)36(20-22-11-5-3-6-12-22)32(37)34-31(29)38(35-21)24-13-7-4-8-14-24/h3-19,30H,20H2,1-2H3/t30-/m0/s1
InChIKeyHPZKQVYIXZGZHN-PMERELPUSA-N
MW576.50 g/mol
LogP7.57
Rot. Bonds5

About (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene

(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene (PubChem CID 2405485) has the molecular formula C32H26BrN5O and a molecular weight of 576.50 g/mol. Its IUPAC name is (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene.

Molecular Properties

Compound Name(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
PubChem CID2405485
Molecular FormulaC32H26BrN5O
Molecular Weight576.50 g/mol
Exact Mass575.13
IUPAC Name(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene
SMILESCOc1ccc(Br)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21
InChIInChI=1S/C32H26BrN5O/c1-21-29-30(25-19-23(33)17-18-28(25)39-2)37-27-16-10-9-15-26(27)36(20-22-11-5-3-6-12-22)32(37)34-31(29)38(35-21)24-13-7-4-8-14-24/h3-19,30H,20H2,1-2H3/t30-/m0/s1
InChIKeyHPZKQVYIXZGZHN-PMERELPUSA-N
XLogP7.57
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.50
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The IUPAC name of (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene (CID 2405485) is (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene.
What is the SMILES notation for (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The canonical SMILES for (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene is COc1ccc(Br)cc1[C@H]1c2c(C)nn(-c3ccccc3)c2N=C2N(Cc3ccccc3)c3ccccc3N21.
What is the InChIKey of (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
The InChIKey is HPZKQVYIXZGZHN-PMERELPUSA-N. The full InChI is InChI=1S/C32H26BrN5O/c1-21-29-30(25-19-23(33)17-18-28(25)39-2)37-27-16-10-9-15-26(27)36(20-22-11-5-3-6-12-22)32(37)34-31(29)38(35-21)24-13-7-4-8-14-24/h3-19,30H,20H2,1-2H3/t30-/m0/s1.
What are the key properties of (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene?
(16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene has a molecular weight of 576.50 g/mol, XLogP of 7.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (16R)-8-benzyl-16-(5-bromo-2-methoxyphenyl)-14-methyl-12-phenyl-1,8,10,12,13-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaene is sourced from PubChem (CID 2405485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).