(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol

C21H26N2O2 — CID 162999296

IUPAC(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
SMILESCC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O
InChIInChI=1S/C21H26N2O2/c1-4-11-10-23-16-8-13(11)18-17(23)9-21(20(18)24)14-7-12(25-3)5-6-15(14)22(2)19(16)21/h4-7,13,16-20,24H,8-10H2,1-3H3/t13-,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyQFJCZEAKZSDBCK-IJTPNBLQSA-N
MW338.45 g/mol
LogP2.16
Rot. Bonds1

About (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol

(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol (PubChem CID 162999296) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol.

Molecular Properties

Compound Name(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
PubChem CID162999296
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol
SMILESCC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O
InChIInChI=1S/C21H26N2O2/c1-4-11-10-23-16-8-13(11)18-17(23)9-21(20(18)24)14-7-12(25-3)5-6-15(14)22(2)19(16)21/h4-7,13,16-20,24H,8-10H2,1-3H3/t13-,16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyQFJCZEAKZSDBCK-IJTPNBLQSA-N
XLogP2.16
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol with MolForge

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Related Compounds

(1R,9R,10S,12R,13E,16S,17S,18R)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-ol
CID 98042550
(13Z)-13-ethylidene-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-triene-4,18-diol
CID 5378729
methyl (1S,9S,10R,12S,16S,17R,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162859392
methyl (9S,10S,12S,13E,16S,18S)-13-ethylidene-18-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 134716704
methyl (13Z)-18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 5364058
methyl 18-acetyloxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 541345
(1R,9R,10S,12R,13R,16S)-13-ethyl-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-13,18-diol
CID 21126569
methyl (1R,9R,10S,12R,18S)-13-(2-hydroxyethylidene)-5-methoxy-8-methyl-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2(7),3,5-triene-18-carboxylate
CID 163012014
methyl (1R,9S,10S,12S,16S,17R,18S)-13-ethylidene-8-methyl-18-(3,4,5-trimethoxybenzoyl)oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162913803
methyl (1R,9S,10S,12S,16S,17R,18S)-18-(3,4-dimethoxybenzoyl)oxy-13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162956355
methyl 13-ethylidene-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-triene-17-carboxylate
CID 162818751
(1S,3aS,8bS)-7-methoxy-3,4,8b-trimethyl-1-trimethylsilyl-1,3a-dihydropyrrolo[2,3-b]indol-2-one
CID 23624352

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol?
The IUPAC name of (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol (CID 162999296) is (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol.
What is the SMILES notation for (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol?
The canonical SMILES for (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol is CC=C1CN2[C@H]3C[C@@]45c6cc(OC)ccc6N(C)[C@H]4[C@@H]2C[C@@H]1[C@@H]3[C@@H]5O.
What is the InChIKey of (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol?
The InChIKey is QFJCZEAKZSDBCK-IJTPNBLQSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-4-11-10-23-16-8-13(11)18-17(23)9-21(20(18)24)14-7-12(25-3)5-6-15(14)22(2)19(16)21/h4-7,13,16-20,24H,8-10H2,1-3H3/t13-,16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol?
(1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol has a molecular weight of 338.45 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,12R,16S,17S,18S)-13-ethylidene-4-methoxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2(7),3,5-trien-18-ol is sourced from PubChem (CID 162999296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).