4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine

C44H44N2O3 — CID 168851879

IUPAC4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3cc(N4CCOCC4)ccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C44H44N2O3/c1-3-43(4-2)39-13-9-8-12-36(39)40-35-19-18-34(46-24-28-48-29-25-46)30-38(35)42-37(41(40)43)20-21-44(49-42,31-10-6-5-7-11-31)32-14-16-33(17-15-32)45-22-26-47-27-23-45/h5-21,30H,3-4,22-29H2,1-2H3
InChIKeyMYMLDPMIFBHTSF-UHFFFAOYSA-N
MW648.85 g/mol
LogP8.95
Rot. Bonds6

About 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine

4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine (PubChem CID 168851879) has the molecular formula C44H44N2O3 and a molecular weight of 648.85 g/mol. Its IUPAC name is 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
PubChem CID168851879
Molecular FormulaC44H44N2O3
Molecular Weight648.85 g/mol
Exact Mass648.34
IUPAC Name4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3cc(N4CCOCC4)ccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C44H44N2O3/c1-3-43(4-2)39-13-9-8-12-36(39)40-35-19-18-34(46-24-28-48-29-25-46)30-38(35)42-37(41(40)43)20-21-44(49-42,31-10-6-5-7-11-31)32-14-16-33(17-15-32)45-22-26-47-27-23-45/h5-21,30H,3-4,22-29H2,1-2H3
InChIKeyMYMLDPMIFBHTSF-UHFFFAOYSA-N
XLogP8.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine with MolForge

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Related Compounds

4-[4-[21,21-diethyl-10,11-dimethoxy-5-(4-methoxyphenyl)-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]morpholine
CID 168851743
4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine
CID 168851584
4-[21,21-diethyl-10-methoxy-11-morpholin-4-yl-5-(4-morpholin-4-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]-N,N-dipropylaniline
CID 170318496
4-[4-[5-(11,11-dimethylbenzo[a]fluoren-9-yl)-21,21-diethyl-10,18-difluoro-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 171403179
4-[4-[21,21-diethyl-10-methoxy-5-(4-methoxyphenyl)-18-(trifluoromethyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 169307150
4-[4-[5-(4-dibenzofuran-4-ylphenyl)-21,21-diethyl-10-methoxy-11-morpholin-4-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]phenyl]morpholine
CID 168851460
4-[4-(18,21,21-trimethyl-5-phenyl-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]morpholine
CID 142468683
21,21-diethyl-5-(4-methoxyphenyl)-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaene
CID 169306994
4-[4-(10-methoxy-21,21-dimethyl-11-morpholin-4-yl-5-phenyl-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]morpholine
CID 168851518
4-[4-[5-(4-methoxyphenyl)-21,21-dimethyl-10-morpholin-4-yl-18-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 168851819
21,21-diethyl-10-methoxy-5-naphthalen-2-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene
CID 169307146
4-[4-[5-(9,9-diphenylfluoren-2-yl)-10,18-difluoro-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 168851747

Frequently Asked Questions

What is the IUPAC name of 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine (CID 168851879) is 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(N4CCOCC4)ccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine?
The InChIKey is MYMLDPMIFBHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O3/c1-3-43(4-2)39-13-9-8-12-36(39)40-35-19-18-34(46-24-28-48-29-25-46)30-38(35)42-37(41(40)43)20-21-44(49-42,31-10-6-5-7-11-31)32-14-16-33(17-15-32)45-22-26-47-27-23-45/h5-21,30H,3-4,22-29H2,1-2H3.
What are the key properties of 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine?
4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine has a molecular weight of 648.85 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(21,21-diethyl-10-morpholin-4-yl-5-phenyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaen-5-yl)phenyl]morpholine is sourced from PubChem (CID 168851879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).