[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate

C28H23N3O6 — CID 70689005

IUPAC[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)c2cccnc2)[C@H]3C1)OCO5)c1cccnc1
InChIInChI=1S/C28H23N3O6/c32-26(17-3-1-7-29-12-17)36-20-5-6-28-21-11-23-22(34-16-35-23)9-19(21)14-31(24(28)10-20)15-25(28)37-27(33)18-4-2-8-30-13-18/h1-9,11-13,20,24-25H,10,14-16H2/t20-,24+,25-,28+/m1/s1
InChIKeyWPOONVAMBZCBDX-RYADTZFVSA-N
MW497.51 g/mol
LogP3.05
Rot. Bonds4

About [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate

[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate (PubChem CID 70689005) has the molecular formula C28H23N3O6 and a molecular weight of 497.51 g/mol. Its IUPAC name is [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate
PubChem CID70689005
Molecular FormulaC28H23N3O6
Molecular Weight497.51 g/mol
Exact Mass497.16
IUPAC Name[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate
SMILESO=C(O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)c2cccnc2)[C@H]3C1)OCO5)c1cccnc1
InChIInChI=1S/C28H23N3O6/c32-26(17-3-1-7-29-12-17)36-20-5-6-28-21-11-23-22(34-16-35-23)9-19(21)14-31(24(28)10-20)15-25(28)37-27(33)18-4-2-8-30-13-18/h1-9,11-13,20,24-25H,10,14-16H2/t20-,24+,25-,28+/m1/s1
InChIKeyWPOONVAMBZCBDX-RYADTZFVSA-N
XLogP3.05
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate?
The IUPAC name of [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate (CID 70689005) is [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate.
What is the SMILES notation for [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate?
The canonical SMILES for [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate is O=C(O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)c2cccnc2)[C@H]3C1)OCO5)c1cccnc1.
What is the InChIKey of [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate?
The InChIKey is WPOONVAMBZCBDX-RYADTZFVSA-N. The full InChI is InChI=1S/C28H23N3O6/c32-26(17-3-1-7-29-12-17)36-20-5-6-28-21-11-23-22(34-16-35-23)9-19(21)14-31(24(28)10-20)15-25(28)37-27(33)18-4-2-8-30-13-18/h1-9,11-13,20,24-25H,10,14-16H2/t20-,24+,25-,28+/m1/s1.
What are the key properties of [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate?
[(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate has a molecular weight of 497.51 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,13S,15S,18S)-18-(pyridine-3-carbonyloxy)-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] pyridine-3-carboxylate is sourced from PubChem (CID 70689005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).