10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile

C41H36N2O4 — CID 169307240

IUPAC10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccc(C#N)cc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C41H36N2O4/c1-40(2)34-22-26(25-42)10-15-30(34)37-32-23-35(44-3)36(45-4)24-33(32)39-31(38(37)40)16-17-41(47-39,27-8-6-5-7-9-27)28-11-13-29(14-12-28)43-18-20-46-21-19-43/h5-17,22-24H,18-21H2,1-4H3
InChIKeyIPBMVBQNSITUDC-UHFFFAOYSA-N
MW620.75 g/mol
LogP8.22
Rot. Bonds5

About 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile

10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile (PubChem CID 169307240) has the molecular formula C41H36N2O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile.

Molecular Properties

Compound Name10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile
PubChem CID169307240
Molecular FormulaC41H36N2O4
Molecular Weight620.75 g/mol
Exact Mass620.27
IUPAC Name10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile
SMILESCOc1cc2c3c(c4c(c2cc1OC)-c1ccc(C#N)cc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3
InChIInChI=1S/C41H36N2O4/c1-40(2)34-22-26(25-42)10-15-30(34)37-32-23-35(44-3)36(45-4)24-33(32)39-31(38(37)40)16-17-41(47-39,27-8-6-5-7-9-27)28-11-13-29(14-12-28)43-18-20-46-21-19-43/h5-17,22-24H,18-21H2,1-4H3
InChIKeyIPBMVBQNSITUDC-UHFFFAOYSA-N
XLogP8.22
TPSA63.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile with MolForge

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Related Compounds

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
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
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
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-[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
4-[4-(10,11-dimethoxy-18-methyl-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-21,2'-bicyclo[2.2.1]heptane]-5-yl)phenyl]morpholine
CID 20721510
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
5-(4-methoxyphenyl)-21,21-dimethyl-5-(4-phenylphenyl)-6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-18-carbonitrile
CID 169307100
4-[4-(10,11-dimethoxy-21,21-dimethyl-5-quinazolin-2-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 169290987
4-[4-(4,18-dimethoxy-21,21-dimethyl-10-phenyl-9-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),11,15(20),16,18-nonaen-10-yl)phenyl]morpholine
CID 12994773
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-[18-chloro-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(20),16,18-nonaen-11-yl]morpholine
CID 168851830

Frequently Asked Questions

What is the IUPAC name of 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile?
The IUPAC name of 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile (CID 169307240) is 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile.
What is the SMILES notation for 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile?
The canonical SMILES for 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile is COc1cc2c3c(c4c(c2cc1OC)-c1ccc(C#N)cc1C4(C)C)C=CC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)O3.
What is the InChIKey of 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile?
The InChIKey is IPBMVBQNSITUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O4/c1-40(2)34-22-26(25-42)10-15-30(34)37-32-23-35(44-3)36(45-4)24-33(32)39-31(38(37)40)16-17-41(47-39,27-8-6-5-7-9-27)28-11-13-29(14-12-28)43-18-20-46-21-19-43/h5-17,22-24H,18-21H2,1-4H3.
What are the key properties of 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile?
10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile has a molecular weight of 620.75 g/mol, XLogP of 8.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,11-dimethoxy-21,21-dimethyl-5-(4-morpholin-4-ylphenyl)-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-nonaene-18-carbonitrile is sourced from PubChem (CID 169307240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).