methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate

C24H32N2O3 — CID 153284518

IUPACmethyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate
SMILESCCC12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)CC1)C2OC
InChIInChI=1S/C24H32N2O3/c1-4-24-12-7-14-25(16-11-21(27)28-2)15-10-19-18-8-5-6-9-20(18)26(17-13-24)22(19)23(24)29-3/h5-6,8-9,11,16,23H,4,7,10,12-15,17H2,1-3H3/b16-11+
InChIKeyGCOMTNCCKCSBQA-LFIBNONCSA-N
MW396.53 g/mol
LogP4.45
Rot. Bonds4

About methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate

methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate (PubChem CID 153284518) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate
PubChem CID153284518
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Namemethyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate
SMILESCCC12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)CC1)C2OC
InChIInChI=1S/C24H32N2O3/c1-4-24-12-7-14-25(16-11-21(27)28-2)15-10-19-18-8-5-6-9-20(18)26(17-13-24)22(19)23(24)29-3/h5-6,8-9,11,16,23H,4,7,10,12-15,17H2,1-3H3/b16-11+
InChIKeyGCOMTNCCKCSBQA-LFIBNONCSA-N
XLogP4.45
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate (CID 153284518) is methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate is CCC12CCCN(/C=C/C(=O)OC)CCc3c(n(c4ccccc34)CC1)C2OC.
What is the InChIKey of methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate?
The InChIKey is GCOMTNCCKCSBQA-LFIBNONCSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-24-12-7-14-25(16-11-21(27)28-2)15-10-19-18-8-5-6-9-20(18)26(17-13-24)22(19)23(24)29-3/h5-6,8-9,11,16,23H,4,7,10,12-15,17H2,1-3H3/b16-11+.
What are the key properties of methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate?
methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate has a molecular weight of 396.53 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(11-ethyl-19-methoxy-8,15-diazatetracyclo[9.6.2.02,7.08,18]nonadeca-1(18),2,4,6-tetraen-15-yl)prop-2-enoate is sourced from PubChem (CID 153284518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).