(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol

C18H23NO4 — CID 162968523

IUPAC(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@H](OC)[C@H](O)C=C3CCN(C2)[C@H]31
InChIInChI=1S/C18H23NO4/c1-21-14-7-11-9-19-5-4-10-6-13(20)18(23-3)16(17(10)19)12(11)8-15(14)22-2/h6-8,13,16-18,20H,4-5,9H2,1-3H3/t13-,16-,17-,18-/m1/s1
InChIKeyXGZRNPBCCBSDQB-BNEJOLLZSA-N
MW317.39 g/mol
LogP1.69
Rot. Bonds3

About (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol

(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol (PubChem CID 162968523) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol.

Molecular Properties

Compound Name(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
PubChem CID162968523
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol
SMILESCOc1cc2c(cc1OC)[C@H]1[C@H](OC)[C@H](O)C=C3CCN(C2)[C@H]31
InChIInChI=1S/C18H23NO4/c1-21-14-7-11-9-19-5-4-10-6-13(20)18(23-3)16(17(10)19)12(11)8-15(14)22-2/h6-8,13,16-18,20H,4-5,9H2,1-3H3/t13-,16-,17-,18-/m1/s1
InChIKeyXGZRNPBCCBSDQB-BNEJOLLZSA-N
XLogP1.69
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol with MolForge

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Related Compounds

4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065
(1S,14S,15S,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 22295120
(1S,14S,15S,16S)-4,5,14-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol;hydrochloride
CID 21117189
(1S,15S,16R)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
CID 163014826
4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 615152
(1S,15S,16R)-4-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-5,15-diol
CID 162937885
[(1S,14S,15S)-4,15-dihydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-yl] acetate
CID 118701481
(1S,17S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 5319129
[(1S,15R,16S)-4-hydroxy-5-methoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-yl] acetate
CID 15765193
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol phosphate
CID 56943202
(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate
CID 146322354
(13aS)-2,3,10-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-9-ol
CID 46185069

Frequently Asked Questions

What is the IUPAC name of (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol?
The IUPAC name of (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol (CID 162968523) is (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol.
What is the SMILES notation for (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol?
The canonical SMILES for (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol is COc1cc2c(cc1OC)[C@H]1[C@H](OC)[C@H](O)C=C3CCN(C2)[C@H]31.
What is the InChIKey of (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol?
The InChIKey is XGZRNPBCCBSDQB-BNEJOLLZSA-N. The full InChI is InChI=1S/C18H23NO4/c1-21-14-7-11-9-19-5-4-10-6-13(20)18(23-3)16(17(10)19)12(11)8-15(14)22-2/h6-8,13,16-18,20H,4-5,9H2,1-3H3/t13-,16-,17-,18-/m1/s1.
What are the key properties of (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol?
(1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol has a molecular weight of 317.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R,15S,16S)-4,5,15-trimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-14-ol is sourced from PubChem (CID 162968523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).