1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one

C22H28N2O3 — CID 163040245

IUPAC1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
SMILESCC=C1[C@@H]2CCN3CC[C@]4(c5ccc(OC)c(O)c5N(C(=O)CC)[C@@H]4C2)[C@@H]13
InChIInChI=1S/C22H28N2O3/c1-4-14-13-8-10-23-11-9-22(21(14)23)15-6-7-16(27-3)20(26)19(15)24(17(22)12-13)18(25)5-2/h4,6-7,13,17,21,26H,5,8-12H2,1-3H3/t13-,17-,21-,22-/m1/s1
InChIKeyQZOWXKDNCYWNHV-CMEPALEVSA-N
MW368.48 g/mol
LogP3.21
Rot. Bonds2

About 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one

1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one (PubChem CID 163040245) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
PubChem CID163040245
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one
SMILESCC=C1[C@@H]2CCN3CC[C@]4(c5ccc(OC)c(O)c5N(C(=O)CC)[C@@H]4C2)[C@@H]13
InChIInChI=1S/C22H28N2O3/c1-4-14-13-8-10-23-11-9-22(21(14)23)15-6-7-16(27-3)20(26)19(15)24(17(22)12-13)18(25)5-2/h4,6-7,13,17,21,26H,5,8-12H2,1-3H3/t13-,17-,21-,22-/m1/s1
InChIKeyQZOWXKDNCYWNHV-CMEPALEVSA-N
XLogP3.21
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one with MolForge

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Related Compounds

1-[(18Z)-18-ethylidene-6-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 5372296
1-[(1R,9S,12R,19R)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]propan-1-one
CID 162922895
1-[(1S,9S,11S,17S,18E)-18-ethylidene-6-hydroxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]ethanone
CID 162944163
1-[(1S,9S,12S,19S)-12-ethyl-6-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 102167524
1-[(1R,9R,12S,19S)-6-hydroxy-12-(2-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-trien-8-yl]ethanone
CID 162910437
(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-5-methoxy-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
CID 5318281
(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 101286225
1-[3-(3,4-dimethoxyphenyl)-1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-4-yl]propan-1-one
CID 23604351
(1R,3'S,9R,11R,18S)-8-acetyl-6-hydroxy-5-methoxy-3',14-dimethylspiro[8,14-diazatetracyclo[9.5.2.01,9.02,7]octadeca-2(7),3,5-triene-18,2'-oxirane]-17-one
CID 162865710
ethyl 2-amino-4,7-dimethoxy-1,3-dihydroindene-2-carboxylate
CID 91306842
1-[(1R,4R,12R,16S)-7,8,9-trimethoxy-17-oxa-5,15-diazahexacyclo[13.4.3.01,16.04,12.06,11.012,16]docosa-6,8,10-trien-5-yl]propan-1-one
CID 22216732
3-hydroxy-4,8,8,12-tetramethoxy-17-methyl-17-azatricyclo[7.5.3.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123854280

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one?
The IUPAC name of 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one (CID 163040245) is 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one.
What is the SMILES notation for 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one?
The canonical SMILES for 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one is CC=C1[C@@H]2CCN3CC[C@]4(c5ccc(OC)c(O)c5N(C(=O)CC)[C@@H]4C2)[C@@H]13.
What is the InChIKey of 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one?
The InChIKey is QZOWXKDNCYWNHV-CMEPALEVSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-4-14-13-8-10-23-11-9-22(21(14)23)15-6-7-16(27-3)20(26)19(15)24(17(22)12-13)18(25)5-2/h4,6-7,13,17,21,26H,5,8-12H2,1-3H3/t13-,17-,21-,22-/m1/s1.
What are the key properties of 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one?
1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,9R,11R,17R)-18-ethylidene-6-hydroxy-5-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5-trien-8-yl]propan-1-one is sourced from PubChem (CID 163040245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).