ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate

C23H26N2O2 — CID 70435698

IUPACethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate
SMILESCCOC(=O)CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C23H26N2O2/c1-2-27-21(26)10-11-24-12-13-25-19-9-4-3-6-16(19)14-17-7-5-8-18-15-20(24)23(25)22(17)18/h3-9,20,23H,2,10-15H2,1H3/t20-,23+/m0/s1
InChIKeyYWLGGOOVZYVZIE-NZQKXSOJSA-N
MW362.47 g/mol
LogP3.33
Rot. Bonds4

About ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate

ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate (PubChem CID 70435698) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate
PubChem CID70435698
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Nameethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate
SMILESCCOC(=O)CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4
InChIInChI=1S/C23H26N2O2/c1-2-27-21(26)10-11-24-12-13-25-19-9-4-3-6-16(19)14-17-7-5-8-18-15-20(24)23(25)22(17)18/h3-9,20,23H,2,10-15H2,1H3/t20-,23+/m0/s1
InChIKeyYWLGGOOVZYVZIE-NZQKXSOJSA-N
XLogP3.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate with MolForge

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Related Compounds

(1S,19S)-2-prop-2-enyl-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaene
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate?
The IUPAC name of ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate (CID 70435698) is ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate?
The canonical SMILES for ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate is CCOC(=O)CCN1CCN2c3ccccc3Cc3cccc4c3[C@H]2[C@@H]1C4.
What is the InChIKey of ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate?
The InChIKey is YWLGGOOVZYVZIE-NZQKXSOJSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-2-27-21(26)10-11-24-12-13-25-19-9-4-3-6-16(19)14-17-7-5-8-18-15-20(24)23(25)22(17)18/h3-9,20,23H,2,10-15H2,1H3/t20-,23+/m0/s1.
What are the key properties of ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate?
ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate has a molecular weight of 362.47 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,19S)-2,5-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-6,8,10,13(18),14,16-hexaen-2-yl]propanoate is sourced from PubChem (CID 70435698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).