methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate

C27H23N2O3+ — CID 91743399

IUPACmethyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc2cc(C)c3o[n+]4ccccc4c3c2c1Cc1ccccn1
InChIInChI=1S/C27H23N2O3/c1-17-14-20-11-10-19(15-18(2)27(30)31-3)22(16-21-8-4-6-12-28-21)24(20)25-23-9-5-7-13-29(23)32-26(17)25/h4-15H,16H2,1-3H3/q+1/b18-15+
InChIKeyVVMWPPRWBDSMLT-OBGWFSINSA-N
MW423.49 g/mol
LogP5.20
Rot. Bonds4

About methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate

methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate (PubChem CID 91743399) has the molecular formula C27H23N2O3+ and a molecular weight of 423.49 g/mol. Its IUPAC name is methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate
PubChem CID91743399
Molecular FormulaC27H23N2O3+
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC Namemethyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc2cc(C)c3o[n+]4ccccc4c3c2c1Cc1ccccn1
InChIInChI=1S/C27H23N2O3/c1-17-14-20-11-10-19(15-18(2)27(30)31-3)22(16-21-8-4-6-12-28-21)24(20)25-23-9-5-7-13-29(23)32-26(17)25/h4-15H,16H2,1-3H3/q+1/b18-15+
InChIKeyVVMWPPRWBDSMLT-OBGWFSINSA-N
XLogP5.20
TPSA56.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate with MolForge

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Related Compounds

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US11466007, Example 118
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate?
The IUPAC name of methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate (CID 91743399) is methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate is COC(=O)/C(C)=C/c1ccc2cc(C)c3o[n+]4ccccc4c3c2c1Cc1ccccn1.
What is the InChIKey of methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate?
The InChIKey is VVMWPPRWBDSMLT-OBGWFSINSA-N. The full InChI is InChI=1S/C27H23N2O3/c1-17-14-20-11-10-19(15-18(2)27(30)31-3)22(16-21-8-4-6-12-28-21)24(20)25-23-9-5-7-13-29(23)32-26(17)25/h4-15H,16H2,1-3H3/q+1/b18-15+.
What are the key properties of methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate?
methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate has a molecular weight of 423.49 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-methyl-3-[9-methyl-3-(pyridin-2-ylmethyl)-11-oxa-12-azoniatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12,14,16-octaen-4-yl]prop-2-enoate is sourced from PubChem (CID 91743399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).