methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate

C21H30N2O4 — CID 67477284

IUPACmethyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate
SMILESCCCCN1C(=O)/C(C)=C/C(/C=C/C(=O)OC)=C\C=C\OC12CCNCC2
InChIInChI=1S/C21H30N2O4/c1-4-5-14-23-20(25)17(2)16-18(8-9-19(24)26-3)7-6-15-27-21(23)10-12-22-13-11-21/h6-9,15-16,22H,4-5,10-14H2,1-3H3/b9-8+,15-6+,17-16+,18-7-
InChIKeyJZRULDGCEXMYJD-WGPJTTOASA-N
MW374.48 g/mol
LogP2.84
Rot. Bonds5

About methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate

methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate (PubChem CID 67477284) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate
PubChem CID67477284
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Namemethyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate
SMILESCCCCN1C(=O)/C(C)=C/C(/C=C/C(=O)OC)=C\C=C\OC12CCNCC2
InChIInChI=1S/C21H30N2O4/c1-4-5-14-23-20(25)17(2)16-18(8-9-19(24)26-3)7-6-15-27-21(23)10-12-22-13-11-21/h6-9,15-16,22H,4-5,10-14H2,1-3H3/b9-8+,15-6+,17-16+,18-7-
InChIKeyJZRULDGCEXMYJD-WGPJTTOASA-N
XLogP2.84
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate (CID 67477284) is methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate is CCCCN1C(=O)/C(C)=C/C(/C=C/C(=O)OC)=C\C=C\OC12CCNCC2.
What is the InChIKey of methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate?
The InChIKey is JZRULDGCEXMYJD-WGPJTTOASA-N. The full InChI is InChI=1S/C21H30N2O4/c1-4-5-14-23-20(25)17(2)16-18(8-9-19(24)26-3)7-6-15-27-21(23)10-12-22-13-11-21/h6-9,15-16,22H,4-5,10-14H2,1-3H3/b9-8+,15-6+,17-16+,18-7-.
What are the key properties of methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate?
methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate has a molecular weight of 374.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(8E,10Z,12E)-15-butyl-13-methyl-14-oxo-7-oxa-3,15-diazaspiro[5.9]pentadeca-8,10,12-trien-11-yl]prop-2-enoate is sourced from PubChem (CID 67477284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).