(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

C21H25N5O3 — CID 121428533

IUPAC(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCO[C@H](CO)[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C21H25N5O3/c1-2-26-20-15(12-22-26)11-18-23-16(20)9-6-10-29-17(13-27)19(25-21(28)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,19,27H,2,6,9-10,13H2,1H3,(H2,23,24,25,28)/t17-,19+/m1/s1
InChIKeyILQXAAGAKNRVJZ-MJGOQNOKSA-N
MW395.46 g/mol
LogP2.64
Rot. Bonds3

About (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one

(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (PubChem CID 121428533) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.

Molecular Properties

Compound Name(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
PubChem CID121428533
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one
SMILESCCn1ncc2cc3nc(c21)CCCO[C@H](CO)[C@H](c1ccccc1)NC(=O)N3
InChIInChI=1S/C21H25N5O3/c1-2-26-20-15(12-22-26)11-18-23-16(20)9-6-10-29-17(13-27)19(25-21(28)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,19,27H,2,6,9-10,13H2,1H3,(H2,23,24,25,28)/t17-,19+/m1/s1
InChIKeyILQXAAGAKNRVJZ-MJGOQNOKSA-N
XLogP2.64
TPSA101.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The IUPAC name of (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one (CID 121428533) is (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one.
What is the SMILES notation for (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The canonical SMILES for (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is CCn1ncc2cc3nc(c21)CCCO[C@H](CO)[C@H](c1ccccc1)NC(=O)N3.
What is the InChIKey of (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
The InChIKey is ILQXAAGAKNRVJZ-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-2-26-20-15(12-22-26)11-18-23-16(20)9-6-10-29-17(13-27)19(25-21(28)24-18)14-7-4-3-5-8-14/h3-5,7-8,11-12,17,19,27H,2,6,9-10,13H2,1H3,(H2,23,24,25,28)/t17-,19+/m1/s1.
What are the key properties of (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one?
(5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S)-13-ethyl-6-(hydroxymethyl)-5-phenyl-7-oxa-2,4,13,14,18-pentazatricyclo[9.6.1.012,16]octadeca-1(18),11,14,16-tetraen-3-one is sourced from PubChem (CID 121428533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).