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

C51H59N3O4 — CID 170318496

IUPAC4-[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
SMILESCCCN(CCC)c1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5cc(N6CCOCC6)c(OC)cc5c3O2)-c2ccccc2C4(CC)CC)cc1
InChIInChI=1S/C51H59N3O4/c1-6-24-52(25-7-2)38-18-14-36(15-19-38)51(37-16-20-39(21-17-37)53-26-30-56-31-27-53)23-22-41-48-47(40-12-10-11-13-44(40)50(48,8-3)9-4)42-34-45(54-28-32-57-33-29-54)46(55-5)35-43(42)49(41)58-51/h10-23,34-35H,6-9,24-33H2,1-5H3
InChIKeyNNRSGAPWPXVJQI-UHFFFAOYSA-N
MW778.05 g/mol
LogP10.58
Rot. Bonds12

About 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

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 (PubChem CID 170318496) has the molecular formula C51H59N3O4 and a molecular weight of 778.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170318496
Molecular FormulaC51H59N3O4
Molecular Weight778.05 g/mol
Exact Mass777.45
IUPAC Name4-[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
SMILESCCCN(CCC)c1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5cc(N6CCOCC6)c(OC)cc5c3O2)-c2ccccc2C4(CC)CC)cc1
InChIInChI=1S/C51H59N3O4/c1-6-24-52(25-7-2)38-18-14-36(15-19-38)51(37-16-20-39(21-17-37)53-26-30-56-31-27-53)23-22-41-48-47(40-12-10-11-13-44(40)50(48,8-3)9-4)42-34-45(54-28-32-57-33-29-54)46(55-5)35-43(42)49(41)58-51/h10-23,34-35H,6-9,24-33H2,1-5H3
InChIKeyNNRSGAPWPXVJQI-UHFFFAOYSA-N
XLogP10.58
TPSA46.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.05
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

Analyze 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 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-[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-(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-[5-cyclohexa-1,5-dien-1-yl-21,21-diethyl-10-methoxy-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-11-yl]morpholine
CID 170318474
21-ethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-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-21-ol
CID 68870387
4-[21-ethyl-5-(4-fluorophenyl)-10,21-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-11-yl]morpholine
CID 68872302
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
4-[18-chloro-21,21-diethyl-10-methoxy-5,5-bis(4-methoxyphenyl)-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-11-yl]morpholine
CID 171403321
4-[10-methoxy-5,5-bis(4-methoxyphenyl)-21,21-dimethyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 66935735
4-[4-[10-methoxy-5-(4-methoxyphenyl)-18,21,21-trimethyl-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(20),16,18-nonaen-5-yl]phenyl]morpholine
CID 170015708
4-[21-butyl-5,5-bis(4-methoxyphenyl)-10-methylsulfanyl-21-propyl-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15,17,19-nonaen-11-yl]morpholine
CID 168851554
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)c1ccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c4c(c5cc(N6CCOCC6)c(OC)cc5c3O2)-c2ccccc2C4(CC)CC)cc1.
What is the InChIKey of 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?
The InChIKey is NNRSGAPWPXVJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H59N3O4/c1-6-24-52(25-7-2)38-18-14-36(15-19-38)51(37-16-20-39(21-17-37)53-26-30-56-31-27-53)23-22-41-48-47(40-12-10-11-13-44(40)50(48,8-3)9-4)42-34-45(54-28-32-57-33-29-54)46(55-5)35-43(42)49(41)58-51/h10-23,34-35H,6-9,24-33H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 778.05 g/mol, XLogP of 10.58, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170318496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).