methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate

C22H25NO4 — CID 164586411

IUPACmethyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate
SMILESCOC(=O)c1ccc2c3cc(ccc13)OCC/C=C/CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C22H25NO4/c1-25-22(24)19-8-7-18-20-13-15(5-6-17(19)20)26-11-3-2-4-12-27-16-9-10-23-21(18)14-16/h2,4-8,13,16,21,23H,3,9-12,14H2,1H3/b4-2+/t16-,21-/m0/s1
InChIKeyHVVGFBKGSHEPSV-KIAIIABPSA-N
MW367.45 g/mol
LogP3.77
Rot. Bonds1

About methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate

methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate (PubChem CID 164586411) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate
PubChem CID164586411
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate
SMILESCOC(=O)c1ccc2c3cc(ccc13)OCC/C=C/CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C22H25NO4/c1-25-22(24)19-8-7-18-20-13-15(5-6-17(19)20)26-11-3-2-4-12-27-16-9-10-23-21(18)14-16/h2,4-8,13,16,21,23H,3,9-12,14H2,1H3/b4-2+/t16-,21-/m0/s1
InChIKeyHVVGFBKGSHEPSV-KIAIIABPSA-N
XLogP3.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate?
The IUPAC name of methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate (CID 164586411) is methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate.
What is the SMILES notation for methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate?
The canonical SMILES for methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate is COC(=O)c1ccc2c3cc(ccc13)OCC/C=C/CO[C@H]1CCN[C@H]2C1.
What is the InChIKey of methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate?
The InChIKey is HVVGFBKGSHEPSV-KIAIIABPSA-N. The full InChI is InChI=1S/C22H25NO4/c1-25-22(24)19-8-7-18-20-13-15(5-6-17(19)20)26-11-3-2-4-12-27-16-9-10-23-21(18)14-16/h2,4-8,13,16,21,23H,3,9-12,14H2,1H3/b4-2+/t16-,21-/m0/s1.
What are the key properties of methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate?
methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S,9E)-7,13-dioxa-3-azatetracyclo[12.6.2.12,6.017,21]tricosa-1(21),9,14(22),15,17,19-hexaene-18-carboxylate is sourced from PubChem (CID 164586411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).