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

C27H29BrN4O3 — CID 142785681

IUPAC(10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC=CCCNCCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C27H29BrN4O3/c1-3-4-11-29-12-6-13-31-25(34)27(2)16-21-20-15-18(28)9-10-22(20)30-23(21)24(32(27)26(31)35)17-7-5-8-19(33)14-17/h3,5,7-10,14-15,24,29-30,33H,1,4,6,11-13,16H2,2H3/t24-,27+/m1/s1
InChIKeyICAMPXCDKYYTEB-SQHAQQRYSA-N
MW537.46 g/mol
LogP4.86
Rot. Bonds8

About (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (PubChem CID 142785681) has the molecular formula C27H29BrN4O3 and a molecular weight of 537.46 g/mol. Its IUPAC name is (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
PubChem CID142785681
Molecular FormulaC27H29BrN4O3
Molecular Weight537.46 g/mol
Exact Mass536.14
IUPAC Name(10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione
SMILESC=CCCNCCCN1C(=O)N2[C@H](c3cccc(O)c3)c3[nH]c4ccc(Br)cc4c3C[C@@]2(C)C1=O
InChIInChI=1S/C27H29BrN4O3/c1-3-4-11-29-12-6-13-31-25(34)27(2)16-21-20-15-18(28)9-10-22(20)30-23(21)24(32(27)26(31)35)17-7-5-8-19(33)14-17/h3,5,7-10,14-15,24,29-30,33H,1,4,6,11-13,16H2,2H3/t24-,27+/m1/s1
InChIKeyICAMPXCDKYYTEB-SQHAQQRYSA-N
XLogP4.86
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.46
LogP ≤ 54.86
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione (CID 142785681) is (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5-tetraene-12,14-dione is C=CCCNCCCN1C(=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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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 ICAMPXCDKYYTEB-SQHAQQRYSA-N. The full InChI is InChI=1S/C27H29BrN4O3/c1-3-4-11-29-12-6-13-31-25(34)27(2)16-21-20-15-18(28)9-10-22(20)30-23(21)24(32(27)26(31)35)17-7-5-8-19(33)14-17/h3,5,7-10,14-15,24,29-30,33H,1,4,6,11-13,16H2,2H3/t24-,27+/m1/s1.
What are the key properties of (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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 537.46 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,15S)-4-bromo-13-[3-(but-3-enylamino)propyl]-10-(3-hydroxyphenyl)-15-methyl-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 142785681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).