[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate

C31H27N3O8 — CID 127050418

IUPAC[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(=O)c1cccnc1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H27N3O8/c1-38-23-15-22-19(12-26(23)42-31(37)18-4-2-5-32-16-18)27-28(20-13-24-25(41-17-40-24)14-21(20)29(27)35)34(30(22)36)7-3-6-33-8-10-39-11-9-33/h2,4-5,12-16H,3,6-11,17H2,1H3
InChIKeyBHRSXWWBUJDOLH-UHFFFAOYSA-N
MW569.57 g/mol
LogP3.29
Rot. Bonds7

About [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate

[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate (PubChem CID 127050418) has the molecular formula C31H27N3O8 and a molecular weight of 569.57 g/mol. Its IUPAC name is [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate
PubChem CID127050418
Molecular FormulaC31H27N3O8
Molecular Weight569.57 g/mol
Exact Mass569.18
IUPAC Name[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate
SMILESCOc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(=O)c1cccnc1)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C31H27N3O8/c1-38-23-15-22-19(12-26(23)42-31(37)18-4-2-5-32-16-18)27-28(20-13-24-25(41-17-40-24)14-21(20)29(27)35)34(30(22)36)7-3-6-33-8-10-39-11-9-33/h2,4-5,12-16H,3,6-11,17H2,1H3
InChIKeyBHRSXWWBUJDOLH-UHFFFAOYSA-N
XLogP3.29
TPSA118.42 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate?
The IUPAC name of [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate (CID 127050418) is [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate.
What is the SMILES notation for [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate?
The canonical SMILES for [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate is COc1cc2c(=O)n(CCCN3CCOCC3)c3c(c2cc1OC(=O)c1cccnc1)C(=O)c1cc2c(cc1-3)OCO2.
What is the InChIKey of [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate?
The InChIKey is BHRSXWWBUJDOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O8/c1-38-23-15-22-19(12-26(23)42-31(37)18-4-2-5-32-16-18)27-28(20-13-24-25(41-17-40-24)14-21(20)29(27)35)34(30(22)36)7-3-6-33-8-10-39-11-9-33/h2,4-5,12-16H,3,6-11,17H2,1H3.
What are the key properties of [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate?
[16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate has a molecular weight of 569.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [16-methoxy-20-(3-morpholin-4-ylpropyl)-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaen-15-yl] pyridine-3-carboxylate is sourced from PubChem (CID 127050418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).