(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one

C25H28N2O2 — CID 53348386

IUPAC(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one
SMILESCC[C@H]1[C@H]2CCc3[nH]c4ccccc4c3[C@@H]1N([C@@H](CO)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H28N2O2/c1-2-18-17-12-13-21-24(19-10-6-7-11-20(19)26-21)25(18)27(23(29)14-17)22(15-28)16-8-4-3-5-9-16/h3-11,17-18,22,25-26,28H,2,12-15H2,1H3/t17-,18-,22-,25+/m0/s1
InChIKeyBQTJLEWJCXQKTL-ILGRESSZSA-N
MW388.51 g/mol
LogP4.76
Rot. Bonds4

About (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one

(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one (PubChem CID 53348386) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one.

Molecular Properties

Compound Name(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one
PubChem CID53348386
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one
SMILESCC[C@H]1[C@H]2CCc3[nH]c4ccccc4c3[C@@H]1N([C@@H](CO)c1ccccc1)C(=O)C2
InChIInChI=1S/C25H28N2O2/c1-2-18-17-12-13-21-24(19-10-6-7-11-20(19)26-21)25(18)27(23(29)14-17)22(15-28)16-8-4-3-5-9-16/h3-11,17-18,22,25-26,28H,2,12-15H2,1H3/t17-,18-,22-,25+/m0/s1
InChIKeyBQTJLEWJCXQKTL-ILGRESSZSA-N
XLogP4.76
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one?
The IUPAC name of (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one (CID 53348386) is (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one.
What is the SMILES notation for (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one?
The canonical SMILES for (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one is CC[C@H]1[C@H]2CCc3[nH]c4ccccc4c3[C@@H]1N([C@@H](CO)c1ccccc1)C(=O)C2.
What is the InChIKey of (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one?
The InChIKey is BQTJLEWJCXQKTL-ILGRESSZSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-2-18-17-12-13-21-24(19-10-6-7-11-20(19)26-21)25(18)27(23(29)14-17)22(15-28)16-8-4-3-5-9-16/h3-11,17-18,22,25-26,28H,2,12-15H2,1H3/t17-,18-,22-,25+/m0/s1.
What are the key properties of (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one?
(1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one has a molecular weight of 388.51 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13S,17S)-17-ethyl-16-[(1R)-2-hydroxy-1-phenylethyl]-9,16-diazatetracyclo[11.3.1.02,10.03,8]heptadeca-2(10),3,5,7-tetraen-15-one is sourced from PubChem (CID 53348386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).