(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C18H23NO3 — CID 10470135

IUPAC(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C18H23NO3/c1-3-19-9-8-18-7-6-13(20)10-15(18)22-17-14(21-2)5-4-12(11-19)16(17)18/h4-7,13,15,20H,3,8-11H2,1-2H3/t13-,15-,18-/m0/s1
InChIKeyLFQZLVNERPPNQN-YEWWUXTCSA-N
MW301.39 g/mol
LogP2.24
Rot. Bonds2

About (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 10470135) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.

Molecular Properties

Compound Name(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID10470135
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1
InChIInChI=1S/C18H23NO3/c1-3-19-9-8-18-7-6-13(20)10-15(18)22-17-14(21-2)5-4-12(11-19)16(17)18/h4-7,13,15,20H,3,8-11H2,1-2H3/t13-,15-,18-/m0/s1
InChIKeyLFQZLVNERPPNQN-YEWWUXTCSA-N
XLogP2.24
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol with MolForge

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Related Compounds

(12S,14R)-9-methoxy-4-propyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 173167124
(12S,14R)-4-(cyclopropylmethyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71220867
(14R)-4-(3-aminopropyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 16638901
(12R)-4-[3-(dimethylamino)propyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71210860
9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 3449
[(1S,12S,14R)-4-ethyl-14-hydroxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-9-yl] N,N-dimethylcarbamate
CID 10291898
ethyl 3-[(12R,14S)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]propanoate
CID 146028052
(12S,14S)-9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;hydrobromide
CID 51051784
(1S,12S,14R)-4-[6-(4-hydroxypiperidin-1-yl)hexyl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58783432
hydron;9-methoxy-4-methyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol;bromide
CID 72682946
9-methoxy-4-phenyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209904
diethyl 2-[[(14R)-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-4-yl]methylidene]propanedioate
CID 69417150

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The IUPAC name of (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 10470135) is (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol.
What is the SMILES notation for (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The canonical SMILES for (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is CCN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(OC)ccc(c23)C1.
What is the InChIKey of (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
The InChIKey is LFQZLVNERPPNQN-YEWWUXTCSA-N. The full InChI is InChI=1S/C18H23NO3/c1-3-19-9-8-18-7-6-13(20)10-15(18)22-17-14(21-2)5-4-12(11-19)16(17)18/h4-7,13,15,20H,3,8-11H2,1-2H3/t13-,15-,18-/m0/s1.
What are the key properties of (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol?
(1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol has a molecular weight of 301.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-4-ethyl-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is sourced from PubChem (CID 10470135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).