2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate

C51H53NO4 — CID 164811297

IUPAC2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCC(CC)(CC)CC2)cc1
InChIInChI=1S/C51H53NO4/c1-4-45(53)55-35-34-54-39-24-20-37(21-25-39)51(36-18-22-38(23-19-36)52-32-12-7-13-33-52)27-26-43-47-46(40-14-8-9-15-41(40)48(43)56-51)42-16-10-11-17-44(42)50(47)30-28-49(5-2,6-3)29-31-50/h4,8-11,14-27H,1,5-7,12-13,28-35H2,2-3H3
InChIKeyZHIQEGGFFAGRKV-UHFFFAOYSA-N
MW743.99 g/mol
LogP11.93
Rot. Bonds10

About 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate

2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate (PubChem CID 164811297) has the molecular formula C51H53NO4 and a molecular weight of 743.99 g/mol. Its IUPAC name is 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate
PubChem CID164811297
Molecular FormulaC51H53NO4
Molecular Weight743.99 g/mol
Exact Mass743.40
IUPAC Name2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate
SMILESC=CC(=O)OCCOc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCC(CC)(CC)CC2)cc1
InChIInChI=1S/C51H53NO4/c1-4-45(53)55-35-34-54-39-24-20-37(21-25-39)51(36-18-22-38(23-19-36)52-32-12-7-13-33-52)27-26-43-47-46(40-14-8-9-15-41(40)48(43)56-51)42-16-10-11-17-44(42)50(47)30-28-49(5-2,6-3)29-31-50/h4,8-11,14-27H,1,5-7,12-13,28-35H2,2-3H3
InChIKeyZHIQEGGFFAGRKV-UHFFFAOYSA-N
XLogP11.93
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.99
LogP ≤ 511.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate with MolForge

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Related Compounds

1-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclooctane]-5-yl)phenyl]piperidine
CID 58184620
2-[4-[4-(5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cyclopropane]-5-yl)phenyl]piperazin-1-yl]ethanol
CID 138614688
CID 169042000
CID 169042000
4-[4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]-5-yl]phenyl]morpholine
CID 169290992
2-[4-[10'-methoxy-5'-(4-morpholin-4-ylphenyl)spiro[1,3,3a,4,5,6,7,7a-octahydroindene-2,21'-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),8(13),9,11,15,17,19-octaene]-5'-yl]phenoxy]ethyl prop-2-enoate
CID 164811309
5-phenyl-5-(4-phenylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,1'-cycloheptane]
CID 177083169
(2R,6S)-4-[4-[11-(2,6-dimethylphenyl)sulfanyl-1',1'-diethyl-10-methoxy-5-(4-methoxyphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenyl]-2,6-dimethylmorpholine
CID 90337891
1-[4-[18-fluoro-5-(4-fluorophenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 58184610
1-[4-[10,11-dimethoxy-21,21-dimethyl-5-(4-pyrrolidin-1-ylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenyl]pyrrolidine
CID 167163820
1-[4-[5-(9,9-diphenylfluoren-2-yl)-21,21-diethyl-18-isocyano-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 171403325
2-[4-[10-methoxy-5-(4-methoxyphenyl)-21,21-dimethyl-11-piperidin-1-yl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-5-yl]phenoxy]ethanol
CID 67173072
1-[4-[5-(9,9-diphenylfluoren-2-yl)-18,21,21-trimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaen-5-yl]phenyl]piperidine
CID 170015470

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate?
The IUPAC name of 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate (CID 164811297) is 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate.
What is the SMILES notation for 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate?
The canonical SMILES for 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate is C=CC(=O)OCCOc1ccc(C2(c3ccc(N4CCCCC4)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C42CCC(CC)(CC)CC2)cc1.
What is the InChIKey of 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate?
The InChIKey is ZHIQEGGFFAGRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H53NO4/c1-4-45(53)55-35-34-54-39-24-20-37(21-25-39)51(36-18-22-38(23-19-36)52-32-12-7-13-33-52)27-26-43-47-46(40-14-8-9-15-41(40)48(43)56-51)42-16-10-11-17-44(42)50(47)30-28-49(5-2,6-3)29-31-50/h4,8-11,14-27H,1,5-7,12-13,28-35H2,2-3H3.
What are the key properties of 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate?
2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate has a molecular weight of 743.99 g/mol, XLogP of 11.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1',1'-diethyl-5-(4-piperidin-1-ylphenyl)spiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene-21,4'-cyclohexane]-5-yl]phenoxy]ethyl prop-2-enoate is sourced from PubChem (CID 164811297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).