methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate

C23H27NO4 — CID 164586192

IUPACmethyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate
SMILESCOC(=O)c1ccc2c3cc(ccc13)OCCC/C=C/CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C23H27NO4/c1-26-23(25)20-9-8-19-21-14-16(6-7-18(20)21)27-12-4-2-3-5-13-28-17-10-11-24-22(19)15-17/h3,5-9,14,17,22,24H,2,4,10-13,15H2,1H3/b5-3+/t17-,22-/m0/s1
InChIKeyWBQUJOUEJVSSGS-DIOJSCINSA-N
MW381.47 g/mol
LogP4.16
Rot. Bonds1

About methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate

methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate (PubChem CID 164586192) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate
PubChem CID164586192
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Namemethyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate
SMILESCOC(=O)c1ccc2c3cc(ccc13)OCCC/C=C/CO[C@H]1CCN[C@H]2C1
InChIInChI=1S/C23H27NO4/c1-26-23(25)20-9-8-19-21-14-16(6-7-18(20)21)27-12-4-2-3-5-13-28-17-10-11-24-22(19)15-17/h3,5-9,14,17,22,24H,2,4,10-13,15H2,1H3/b5-3+/t17-,22-/m0/s1
InChIKeyWBQUJOUEJVSSGS-DIOJSCINSA-N
XLogP4.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.16
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)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate with MolForge

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Related Compounds

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
methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5-carboxylate
CID 171604441
methyl (1S,16S)-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5-triene-5-carboxylate
CID 164586379
18-O-tert-butyl 5-O-methyl (1S,11Z,15S)-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5,11-tetraene-5,18-dicarboxylate
CID 164586142
methyl 2-[(2S)-azetidin-2-yl]-5-fluorobenzoate
CID 131550925
(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
CID 164586295
methyl 2-[(2S)-azetidin-2-yl]benzoate;hydrochloride
CID 171196927
methyl 4-(4-cyclobutylpiperidin-2-yl)benzoate
CID 170366555
methyl 3-[(2R)-pyrrolidin-2-yl]pyridine-4-carboxylate
CID 131277103
2-(4-bromo-7-methoxynaphthalen-1-yl)piperidin-4-ol
CID 175472102
methyl 4-amino-2-(3-methoxycyclohexyl)oxybenzoate
CID 106955060
methyl 2-methoxy-8-(oxiran-2-yl)quinoline-5-carboxylate
CID 86241636

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate?
The IUPAC name of methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate (CID 164586192) is methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate.
What is the SMILES notation for methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate?
The canonical SMILES for methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate is COC(=O)c1ccc2c3cc(ccc13)OCCC/C=C/CO[C@H]1CCN[C@H]2C1.
What is the InChIKey of methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate?
The InChIKey is WBQUJOUEJVSSGS-DIOJSCINSA-N. The full InChI is InChI=1S/C23H27NO4/c1-26-23(25)20-9-8-19-21-14-16(6-7-18(20)21)27-12-4-2-3-5-13-28-17-10-11-24-22(19)15-17/h3,5-9,14,17,22,24H,2,4,10-13,15H2,1H3/b5-3+/t17-,22-/m0/s1.
What are the key properties of methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate?
methyl (2S,6S,9E)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate has a molecular weight of 381.47 g/mol, XLogP of 4.16, 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)-7,14-dioxa-3-azatetracyclo[13.6.2.12,6.018,22]tetracosa-1(22),9,15(23),16,18,20-hexaene-19-carboxylate is sourced from PubChem (CID 164586192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).