methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate

C29H27NO3S — CID 67051203

IUPACmethyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1
InChIInChI=1S/C29H27NO3S/c1-33-27(32)11-10-20-6-8-21(9-7-20)19-30-15-12-22(13-16-30)28-24-5-3-2-4-23(24)18-26(31)29-25(28)14-17-34-29/h2-11,14,17H,12-13,15-16,18-19H2,1H3
InChIKeyDCZYLYOFDMJQPS-UHFFFAOYSA-N
MW469.61 g/mol
LogP5.77
Rot. Bonds4

About methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate

methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 67051203) has the molecular formula C29H27NO3S and a molecular weight of 469.61 g/mol. Its IUPAC name is methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID67051203
Molecular FormulaC29H27NO3S
Molecular Weight469.61 g/mol
Exact Mass469.17
IUPAC Namemethyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1
InChIInChI=1S/C29H27NO3S/c1-33-27(32)11-10-20-6-8-21(9-7-20)19-30-15-12-22(13-16-30)28-24-5-3-2-4-23(24)18-26(31)29-25(28)14-17-34-29/h2-11,14,17H,12-13,15-16,18-19H2,1H3
InChIKeyDCZYLYOFDMJQPS-UHFFFAOYSA-N
XLogP5.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.61
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

N-hydroxy-3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enamide
CID 75596412
(Z)-but-2-enedioate;2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 45479747
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one;hydrobromide
CID 25144537
2-[1-[(6-methyl-2-pyridinyl)methyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 71499435
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051197
2-[1-[(2E)-4-methyl-2-[(methylideneamino)methylidene]pent-3-enyl]piperidin-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 135224748
2-(1-ethyl-1-methylpiperidin-1-ium-4-ylidene)-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 929973
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
(E)-but-2-enedioic acid;2-[1-methyl-1-[(4-methyl-3-pyridinyl)methyl]piperidin-1-ium-4-ylidene]-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-8-one
CID 74762833
4-methyl-3-[[4-(8-methylidene-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]pyridine
CID 89348024
(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
CID 142124099
ethyl 2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)piperidin-1-yl]acetate;hydrochloride
CID 19906296

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate (CID 67051203) is methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)C=Cc1ccc(CN2CCC(=C3c4ccccc4CC(=O)c4sccc43)CC2)cc1.
What is the InChIKey of methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is DCZYLYOFDMJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO3S/c1-33-27(32)11-10-20-6-8-21(9-7-20)19-30-15-12-22(13-16-30)28-24-5-3-2-4-23(24)18-26(31)29-25(28)14-17-34-29/h2-11,14,17H,12-13,15-16,18-19H2,1H3.
What are the key properties of methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 469.61 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67051203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).