14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one

C45H44N2O4 — CID 70935675

IUPAC14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)[nH]c(=O)n6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H44N2O4/c1-42(2)24-43(3,4)26-44(25-42)35-11-9-8-10-31(35)38-33-23-37-36(46-41(48)47(37)5)22-34(33)40-32(39(38)44)20-21-45(51-40,27-12-16-29(49-6)17-13-27)28-14-18-30(50-7)19-15-28/h8-23H,24-26H2,1-7H3,(H,46,48)
InChIKeyVWDMBPZVMKWKPH-UHFFFAOYSA-N
MW676.86 g/mol
LogP9.89
Rot. Bonds4

About 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one

14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one (PubChem CID 70935675) has the molecular formula C45H44N2O4 and a molecular weight of 676.86 g/mol. Its IUPAC name is 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one.

Molecular Properties

Compound Name14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one
PubChem CID70935675
Molecular FormulaC45H44N2O4
Molecular Weight676.86 g/mol
Exact Mass676.33
IUPAC Name14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one
SMILESCOc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)[nH]c(=O)n6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1
InChIInChI=1S/C45H44N2O4/c1-42(2)24-43(3,4)26-44(25-42)35-11-9-8-10-31(35)38-33-23-37-36(46-41(48)47(37)5)22-34(33)40-32(39(38)44)20-21-45(51-40,27-12-16-29(49-6)17-13-27)28-14-18-30(50-7)19-15-28/h8-23H,24-26H2,1-7H3,(H,46,48)
InChIKeyVWDMBPZVMKWKPH-UHFFFAOYSA-N
XLogP9.89
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.86
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one?
The IUPAC name of 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one (CID 70935675) is 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one.
What is the SMILES notation for 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one?
The canonical SMILES for 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one is COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5cc6c(cc5c3O2)[nH]c(=O)n6C)-c2ccccc2C42CC(C)(C)CC(C)(C)C2)cc1.
What is the InChIKey of 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one?
The InChIKey is VWDMBPZVMKWKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44N2O4/c1-42(2)24-43(3,4)26-44(25-42)35-11-9-8-10-31(35)38-33-23-37-36(46-41(48)47(37)5)22-34(33)40-32(39(38)44)20-21-45(51-40,27-12-16-29(49-6)17-13-27)28-14-18-30(50-7)19-15-28/h8-23H,24-26H2,1-7H3,(H,46,48).
What are the key properties of 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one?
14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one has a molecular weight of 676.86 g/mol, XLogP of 9.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-bis(4-methoxyphenyl)-1',1',5',5',22-pentamethylspiro[15-oxa-20,22-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,23]tetracosa-1(24),2(10),3,5,7,11(16),12,17,19(23)-nonaene-9,3'-cyclohexane]-21-one is sourced from PubChem (CID 70935675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).