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

C27H31BrN4O3 — CID 68940160

IUPAC4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)CNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31BrN4O3/c1-16(2)15-29-10-5-11-31-25(34)27(3)14-21-20-13-18(28)8-9-22(20)30-23(21)24(32(27)26(31)35)17-6-4-7-19(33)12-17/h4,6-9,12-13,16,24,29-30,33H,5,10-11,14-15H2,1-3H3
InChIKeyBTPIMGMMDLVCPB-UHFFFAOYSA-N
MW539.47 g/mol
LogP4.94
Rot. Bonds7

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

4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 68940160) has the molecular formula C27H31BrN4O3 and a molecular weight of 539.47 g/mol. Its IUPAC name is 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 Name4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID68940160
Molecular FormulaC27H31BrN4O3
Molecular Weight539.47 g/mol
Exact Mass538.16
IUPAC Name4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESCC(C)CNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O
InChIInChI=1S/C27H31BrN4O3/c1-16(2)15-29-10-5-11-31-25(34)27(3)14-21-20-13-18(28)8-9-22(20)30-23(21)24(32(27)26(31)35)17-6-4-7-19(33)12-17/h4,6-9,12-13,16,24,29-30,33H,5,10-11,14-15H2,1-3H3
InChIKeyBTPIMGMMDLVCPB-UHFFFAOYSA-N
XLogP4.94
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 68940160) is 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is CC(C)CNCCCN1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3CC2(C)C1=O.
What is the InChIKey of 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 BTPIMGMMDLVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BrN4O3/c1-16(2)15-29-10-5-11-31-25(34)27(3)14-21-20-13-18(28)8-9-22(20)30-23(21)24(32(27)26(31)35)17-6-4-7-19(33)12-17/h4,6-9,12-13,16,24,29-30,33H,5,10-11,14-15H2,1-3H3.
What are the key properties of 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione?
4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 539.47 g/mol, XLogP of 4.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-(3-hydroxyphenyl)-15-methyl-13-[3-(2-methylpropylamino)propyl]-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 68940160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).