ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate

C18H15NO4 — CID 23258988

IUPACethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)O[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C18H15NO4/c1-2-21-18(20)9-7-12-14(19-8-9)13-15-10-5-3-4-6-11(10)16(23-15)17(13)22-12/h3-8,13,15-17H,2H2,1H3/t13-,15-,16+,17-/m1/s1
InChIKeyJSYCBIHFNBVBQH-MXASKKJJSA-N
MW309.32 g/mol
LogP2.93
Rot. Bonds2

About ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate

ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate (PubChem CID 23258988) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
PubChem CID23258988
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Nameethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate
SMILESCCOC(=O)c1cnc2c(c1)O[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12
InChIInChI=1S/C18H15NO4/c1-2-21-18(20)9-7-12-14(19-8-9)13-15-10-5-3-4-6-11(10)16(23-15)17(13)22-12/h3-8,13,15-17H,2H2,1H3/t13-,15-,16+,17-/m1/s1
InChIKeyJSYCBIHFNBVBQH-MXASKKJJSA-N
XLogP2.93
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate?
The IUPAC name of ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate (CID 23258988) is ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate.
What is the SMILES notation for ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate?
The canonical SMILES for ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate is CCOC(=O)c1cnc2c(c1)O[C@@H]1[C@H]2[C@@H]2O[C@H]1c1ccccc12.
What is the InChIKey of ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate?
The InChIKey is JSYCBIHFNBVBQH-MXASKKJJSA-N. The full InChI is InChI=1S/C18H15NO4/c1-2-21-18(20)9-7-12-14(19-8-9)13-15-10-5-3-4-6-11(10)16(23-15)17(13)22-12/h3-8,13,15-17H,2H2,1H3/t13-,15-,16+,17-/m1/s1.
What are the key properties of ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate?
ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2R,10R,11S)-9,18-dioxa-4-azapentacyclo[9.6.1.02,10.03,8.012,17]octadeca-3(8),4,6,12,14,16-hexaene-6-carboxylate is sourced from PubChem (CID 23258988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).