(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

C31H36BrN3O3 — CID 166697616

IUPAC(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC=C(CCCCCC)CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C31H36BrN3O3/c1-4-5-6-7-10-20(2)11-9-16-34-29(37)31(3)19-25-24-18-22(32)14-15-26(24)33-27(25)28(35(31)30(34)38)21-12-8-13-23(36)17-21/h8,12-15,17-18,28,33,36H,2,4-7,9-11,16,19H2,1,3H3/t28-,31+/m1/s1
InChIKeyZKSDJDCRJRIKTM-MVSFAKPFSA-N
MW578.55 g/mol
LogP7.61
Rot. Bonds10

About (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione

(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 166697616) has the molecular formula C31H36BrN3O3 and a molecular weight of 578.55 g/mol. Its IUPAC name is (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.

Molecular Properties

Compound Name(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID166697616
Molecular FormulaC31H36BrN3O3
Molecular Weight578.55 g/mol
Exact Mass577.19
IUPAC Name(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC=C(CCCCCC)CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C31H36BrN3O3/c1-4-5-6-7-10-20(2)11-9-16-34-29(37)31(3)19-25-24-18-22(32)14-15-26(24)33-27(25)28(35(31)30(34)38)21-12-8-13-23(36)17-21/h8,12-15,17-18,28,33,36H,2,4-7,9-11,16,19H2,1,3H3/t28-,31+/m1/s1
InChIKeyZKSDJDCRJRIKTM-MVSFAKPFSA-N
XLogP7.61
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.55
LogP ≤ 57.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The IUPAC name of (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 166697616) is (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione.
What is the SMILES notation for (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The canonical SMILES for (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is C=C(CCCCCC)CCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3C[C@@]2(C)C1=O.
What is the InChIKey of (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
The InChIKey is ZKSDJDCRJRIKTM-MVSFAKPFSA-N. The full InChI is InChI=1S/C31H36BrN3O3/c1-4-5-6-7-10-20(2)11-9-16-34-29(37)31(3)19-25-24-18-22(32)14-15-26(24)33-27(25)28(35(31)30(34)38)21-12-8-13-23(36)17-21/h8,12-15,17-18,28,33,36H,2,4-7,9-11,16,19H2,1,3H3/t28-,31+/m1/s1.
What are the key properties of (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
(10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione has a molecular weight of 578.55 g/mol, XLogP of 7.61, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-(4-methylidenedecyl)-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is sourced from PubChem (CID 166697616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).