1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone

C21H24N2O3 — CID 163189766

IUPAC1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone
SMILESC/C=C1/CN2CC[C@]34C(=C(CO)[C@H]1C[C@H]23)N(C(=O)CO)c1ccccc14
InChIInChI=1S/C21H24N2O3/c1-2-13-10-22-8-7-21-16-5-3-4-6-17(16)23(19(26)12-25)20(21)15(11-24)14(13)9-18(21)22/h2-6,14,18,24-25H,7-12H2,1H3/b13-2-/t14-,18-,21+/m0/s1
InChIKeyHGXCDAICSCDJCX-FWWDEBHXSA-N
MW352.43 g/mol
LogP1.56
Rot. Bonds2

About 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone

1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone (PubChem CID 163189766) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone
PubChem CID163189766
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone
SMILESC/C=C1/CN2CC[C@]34C(=C(CO)[C@H]1C[C@H]23)N(C(=O)CO)c1ccccc14
InChIInChI=1S/C21H24N2O3/c1-2-13-10-22-8-7-21-16-5-3-4-6-17(16)23(19(26)12-25)20(21)15(11-24)14(13)9-18(21)22/h2-6,14,18,24-25H,7-12H2,1H3/b13-2-/t14-,18-,21+/m0/s1
InChIKeyHGXCDAICSCDJCX-FWWDEBHXSA-N
XLogP1.56
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone (CID 163189766) is 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone is C/C=C1/CN2CC[C@]34C(=C(CO)[C@H]1C[C@H]23)N(C(=O)CO)c1ccccc14.
What is the InChIKey of 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone?
The InChIKey is HGXCDAICSCDJCX-FWWDEBHXSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-13-10-22-8-7-21-16-5-3-4-6-17(16)23(19(26)12-25)20(21)15(11-24)14(13)9-18(21)22/h2-6,14,18,24-25H,7-12H2,1H3/b13-2-/t14-,18-,21+/m0/s1.
What are the key properties of 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone?
1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone has a molecular weight of 352.43 g/mol, XLogP of 1.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,11S,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraen-8-yl]-2-hydroxyethanone is sourced from PubChem (CID 163189766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).