(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C21H19N3O3 — CID 24757437

IUPAC(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12
InChIInChI=1S/C21H19N3O3/c25-13-7-5-12(6-8-13)9-17-21(27)24-11-18-15(10-19(24)20(26)23-17)14-3-1-2-4-16(14)22-18/h1-8,17,19,22,25H,9-11H2,(H,23,26)/t17-,19-/m0/s1
InChIKeyNVQWFOPDXFZWHI-HKUYNNGSSA-N
MW361.40 g/mol
LogP1.87
Rot. Bonds2

About (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 24757437) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID24757437
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12
InChIInChI=1S/C21H19N3O3/c25-13-7-5-12(6-8-13)9-17-21(27)24-11-18-15(10-19(24)20(26)23-17)14-3-1-2-4-16(14)22-18/h1-8,17,19,22,25H,9-11H2,(H,23,26)/t17-,19-/m0/s1
InChIKeyNVQWFOPDXFZWHI-HKUYNNGSSA-N
XLogP1.87
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 24757437) is (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12.
What is the InChIKey of (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is NVQWFOPDXFZWHI-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H19N3O3/c25-13-7-5-12(6-8-13)9-17-21(27)24-11-18-15(10-19(24)20(26)23-17)14-3-1-2-4-16(14)22-18/h1-8,17,19,22,25H,9-11H2,(H,23,26)/t17-,19-/m0/s1.
What are the key properties of (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 361.40 g/mol, XLogP of 1.87, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8S)-5-[(4-hydroxyphenyl)methyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 24757437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).