N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

C27H33N3O4 — CID 71692843

IUPACN-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H33N3O4/c31-24-9-7-20(8-10-24)11-13-29-26(32)16-21-12-14-30-19-23(21)5-3-15-34-25-6-2-1-4-22(25)17-28-18-27(30)33/h1-10,21,23,28,31H,11-19H2,(H,29,32)/b5-3-/t21-,23-/m0/s1
InChIKeyMGVYECDAAFMXDS-UFYILMIMSA-N
MW463.58 g/mol
LogP2.64
Rot. Bonds5

About N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide

N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (PubChem CID 71692843) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.

Molecular Properties

Compound NameN-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
PubChem CID71692843
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC NameN-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
SMILESO=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O)NCCc1ccc(O)cc1
InChIInChI=1S/C27H33N3O4/c31-24-9-7-20(8-10-24)11-13-29-26(32)16-21-12-14-30-19-23(21)5-3-15-34-25-6-2-1-4-22(25)17-28-18-27(30)33/h1-10,21,23,28,31H,11-19H2,(H,29,32)/b5-3-/t21-,23-/m0/s1
InChIKeyMGVYECDAAFMXDS-UFYILMIMSA-N
XLogP2.64
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyethyl)-2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 122165596
2-[(14Z,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165646
N-(2-acetamidoethyl)-2-[(16S,17S)-8-[methyl(2-pyridin-2-ylethyl)amino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetamide
CID 171156288
2-[(16S,17S)-4-ethyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 171135766
2-[(14Z,16S,17S)-2-oxo-4-propyl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 122165638
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 171135859
2-[(14Z,16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 125415694
2-[(14Z,16S,17S)-8-[2-(dimethylamino)ethyl-methylamino]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 56776138
2-[(16S,17S)-4-cyclopentyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-(2-methoxyethyl)acetamide
CID 129008837
N-cyclopropyl-2-[(16S,17S)-4-[(2-hydroxyphenyl)methyl]-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide
CID 171135641
2-[(16S,17S)-4-acetyl-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]-N-cyclopropylacetamide
CID 171135647
methyl 2-[(14E,16S,17S)-2-oxo-8-piperazin-1-yl-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6(11),7,9,14-tetraen-17-yl]acetate
CID 71692829

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The IUPAC name of N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide (CID 71692843) is N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide.
What is the SMILES notation for N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The canonical SMILES for N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CNCC2=O)NCCc1ccc(O)cc1.
What is the InChIKey of N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
The InChIKey is MGVYECDAAFMXDS-UFYILMIMSA-N. The full InChI is InChI=1S/C27H33N3O4/c31-24-9-7-20(8-10-24)11-13-29-26(32)16-21-12-14-30-19-23(21)5-3-15-34-25-6-2-1-4-22(25)17-28-18-27(30)33/h1-10,21,23,28,31H,11-19H2,(H,29,32)/b5-3-/t21-,23-/m0/s1.
What are the key properties of N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide?
N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide has a molecular weight of 463.58 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxyphenyl)ethyl]-2-[(14E,16S,17S)-2-oxo-12-oxa-1,4-diazatricyclo[14.3.1.06,11]icosa-6,8,10,14-tetraen-17-yl]acetamide is sourced from PubChem (CID 71692843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).