(1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol

C23H26N2O4 — CID 171352025

IUPAC(1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCCOc1ccc(N2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)nc1
InChIInChI=1S/C23H26N2O4/c1-3-28-17-5-7-20(24-13-17)25-11-10-23-9-8-16(26)12-19(23)29-22-18(27-2)6-4-15(14-25)21(22)23/h4-9,13,16,19,26H,3,10-12,14H2,1-2H3/t16-,19-,23-/m0/s1
InChIKeyCEXKHWZBVBTCTQ-NVVBAYIOSA-N
MW394.47 g/mol
LogP3.22
Rot. Bonds4

About (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (PubChem CID 171352025) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
PubChem CID171352025
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name(1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
SMILESCCOc1ccc(N2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)nc1
InChIInChI=1S/C23H26N2O4/c1-3-28-17-5-7-20(24-13-17)25-11-10-23-9-8-16(26)12-19(23)29-22-18(27-2)6-4-15(14-25)21(22)23/h4-9,13,16,19,26H,3,10-12,14H2,1-2H3/t16-,19-,23-/m0/s1
InChIKeyCEXKHWZBVBTCTQ-NVVBAYIOSA-N
XLogP3.22
TPSA64.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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

9-methoxy-4-pyrimidin-2-yl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209884
4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 71209891
(14R)-4-[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 58645954
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
(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
(1S,12S,14R)-4-(3-fluoro-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 171342517
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
4-[2-[3-(dimethylamino)propoxy]pyrimidin-4-yl]-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 21076646
(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,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
(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
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

Frequently Asked Questions

What is the IUPAC name of (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol (CID 171352025) is (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol is CCOc1ccc(N2CC[C@@]34C=C[C@H](O)C[C@@H]3Oc3c(OC)ccc(c34)C2)nc1.
What is the InChIKey of (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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 CEXKHWZBVBTCTQ-NVVBAYIOSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-3-28-17-5-7-20(24-13-17)25-11-10-23-9-8-16(26)12-19(23)29-22-18(27-2)6-4-15(14-25)21(22)23/h4-9,13,16,19,26H,3,10-12,14H2,1-2H3/t16-,19-,23-/m0/s1.
What are the key properties of (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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-(5-ethoxy-2-pyridinyl)-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 394.47 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S,14R)-4-(5-ethoxy-2-pyridinyl)-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 171352025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).