(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol

C17H19NO4 — CID 163160494

IUPAC(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
SMILESCO[C@]12C3=C[C@H](O)C[C@H]1c1cc4c(cc1CN2CC3)OCO4
InChIInChI=1S/C17H19NO4/c1-20-17-11-2-3-18(17)8-10-4-15-16(22-9-21-15)7-13(10)14(17)6-12(19)5-11/h4-5,7,12,14,19H,2-3,6,8-9H2,1H3/t12-,14-,17+/m0/s1
InChIKeyQUIMJGBWGNYYEC-RVSPLBMKSA-N
MW301.34 g/mol
LogP1.75
Rot. Bonds1

About (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol

(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol (PubChem CID 163160494) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol.

Molecular Properties

Compound Name(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
PubChem CID163160494
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
SMILESCO[C@]12C3=C[C@H](O)C[C@H]1c1cc4c(cc1CN2CC3)OCO4
InChIInChI=1S/C17H19NO4/c1-20-17-11-2-3-18(17)8-10-4-15-16(22-9-21-15)7-13(10)14(17)6-12(19)5-11/h4-5,7,12,14,19H,2-3,6,8-9H2,1H3/t12-,14-,17+/m0/s1
InChIKeyQUIMJGBWGNYYEC-RVSPLBMKSA-N
XLogP1.75
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol with MolForge

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Related Compounds

(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
(1S,13R,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraen-15-ol
CID 638261
(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 95566366
(1S,13S,15S,16R)-16-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9,17-tetraene-15,16-diol
CID 68509788
(1S,14S,17S,18S,19R)-14-methoxy-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 162843615
6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
CID 163016971
(1R,19R)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,15,17-pentaen-19-ol
CID 102151805
(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,17S,18R,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol;hydrochloride
CID 126963587
6-ethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline;hydrochloride
CID 2752336
(1S,13R,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-19-ol
CID 22210603
(1S,11R,13R,15R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-ol
CID 15226551

Frequently Asked Questions

What is the IUPAC name of (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol?
The IUPAC name of (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol (CID 163160494) is (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol.
What is the SMILES notation for (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol?
The canonical SMILES for (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol is CO[C@]12C3=C[C@H](O)C[C@H]1c1cc4c(cc1CN2CC3)OCO4.
What is the InChIKey of (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol?
The InChIKey is QUIMJGBWGNYYEC-RVSPLBMKSA-N. The full InChI is InChI=1S/C17H19NO4/c1-20-17-11-2-3-18(17)8-10-4-15-16(22-9-21-15)7-13(10)14(17)6-12(19)5-11/h4-5,7,12,14,19H,2-3,6,8-9H2,1H3/t12-,14-,17+/m0/s1.
What are the key properties of (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol?
(1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol has a molecular weight of 301.34 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,17R,19S)-19-methoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol is sourced from PubChem (CID 163160494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).