(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) 3-(furan-2-yl)propanoate

C23H23NO6 — CID 146322338

IUPAC(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) 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5
InChIInChI=1S/C23H23NO6/c25-17-8-13-5-6-24-11-14-9-18-19(29-12-28-18)10-16(14)21(22(13)24)23(17)30-20(26)4-3-15-2-1-7-27-15/h1-2,7-10,17,21-23,25H,3-6,11-12H2
InChIKeyIMUSURXVSZHGIC-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.53
Rot. Bonds4

About (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) 3-(furan-2-yl)propanoate

(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) 3-(furan-2-yl)propanoate (PubChem CID 146322338) has the molecular formula C23H23NO6 and a molecular weight of 409.44 g/mol. Its IUPAC name is (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) 3-(furan-2-yl)propanoate.

Molecular Properties

Compound Name(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) 3-(furan-2-yl)propanoate
PubChem CID146322338
Molecular FormulaC23H23NO6
Molecular Weight409.44 g/mol
Exact Mass409.15
IUPAC Name(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) 3-(furan-2-yl)propanoate
SMILESO=C(CCc1ccco1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5
InChIInChI=1S/C23H23NO6/c25-17-8-13-5-6-24-11-14-9-18-19(29-12-28-18)10-16(14)21(22(13)24)23(17)30-20(26)4-3-15-2-1-7-27-15/h1-2,7-10,17,21-23,25H,3-6,11-12H2
InChIKeyIMUSURXVSZHGIC-UHFFFAOYSA-N
XLogP2.53
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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) 3-(furan-2-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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) 3-(furan-2-yl)propanoate?
The IUPAC name of (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) 3-(furan-2-yl)propanoate (CID 146322338) is (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) 3-(furan-2-yl)propanoate.
What is the SMILES notation for (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) 3-(furan-2-yl)propanoate?
The canonical SMILES for (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) 3-(furan-2-yl)propanoate is O=C(CCc1ccco1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5.
What is the InChIKey of (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) 3-(furan-2-yl)propanoate?
The InChIKey is IMUSURXVSZHGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6/c25-17-8-13-5-6-24-11-14-9-18-19(29-12-28-18)10-16(14)21(22(13)24)23(17)30-20(26)4-3-15-2-1-7-27-15/h1-2,7-10,17,21-23,25H,3-6,11-12H2.
What are the key properties of (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) 3-(furan-2-yl)propanoate?
(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) 3-(furan-2-yl)propanoate has a molecular weight of 409.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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) 3-(furan-2-yl)propanoate is sourced from PubChem (CID 146322338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).