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

C24H29NO7 — CID 69417150

IUPACdiethyl 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
SMILESCCOC(=O)C(=CN1CCC23C=C[C@H](O)CC2Oc2c(OC)ccc(c23)C1)C(=O)OCC
InChIInChI=1S/C24H29NO7/c1-4-30-22(27)17(23(28)31-5-2)14-25-11-10-24-9-8-16(26)12-19(24)32-21-18(29-3)7-6-15(13-25)20(21)24/h6-9,14,16,19,26H,4-5,10-13H2,1-3H3/t16-,19?,24?/m0/s1
InChIKeyVEWBHCOWMXCZGF-YTXIBPJBSA-N
MW443.50 g/mol
LogP2.23
Rot. Bonds6

About 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

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 (PubChem CID 69417150) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namediethyl 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
PubChem CID69417150
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Namediethyl 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
SMILESCCOC(=O)C(=CN1CCC23C=C[C@H](O)CC2Oc2c(OC)ccc(c23)C1)C(=O)OCC
InChIInChI=1S/C24H29NO7/c1-4-30-22(27)17(23(28)31-5-2)14-25-11-10-24-9-8-16(26)12-19(24)32-21-18(29-3)7-6-15(13-25)20(21)24/h6-9,14,16,19,26H,4-5,10-13H2,1-3H3/t16-,19?,24?/m0/s1
InChIKeyVEWBHCOWMXCZGF-YTXIBPJBSA-N
XLogP2.23
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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,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
1-[(1S,12S,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]ethanone
CID 71209954
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)-N-ethyl-14-hydroxy-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraene-4-carboxamide
CID 10132259
4-[(1S,12S,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]-4-oxobutanoic acid
CID 58872788
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(=CN1CCC23C=C[C@H](O)CC2Oc2c(OC)ccc(c23)C1)C(=O)OCC.
What is the InChIKey of 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?
The InChIKey is VEWBHCOWMXCZGF-YTXIBPJBSA-N. The full InChI is InChI=1S/C24H29NO7/c1-4-30-22(27)17(23(28)31-5-2)14-25-11-10-24-9-8-16(26)12-19(24)32-21-18(29-3)7-6-15(13-25)20(21)24/h6-9,14,16,19,26H,4-5,10-13H2,1-3H3/t16-,19?,24?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 443.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69417150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).