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

C43H43NO5 — CID 67173072

IUPAC2-[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
SMILESCOc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCCC6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C43H43NO5/c1-42(2)36-11-7-6-10-32(36)39-34-26-37(44-22-8-5-9-23-44)38(47-4)27-35(34)41-33(40(39)42)20-21-43(49-41,28-12-16-30(46-3)17-13-28)29-14-18-31(19-15-29)48-25-24-45/h6-7,10-21,26-27,45H,5,8-9,22-25H2,1-4H3
InChIKeyQNVSMLFQAVTEQC-UHFFFAOYSA-N
MW653.82 g/mol
LogP8.87
Rot. Bonds8

About 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

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 (PubChem CID 67173072) has the molecular formula C43H43NO5 and a molecular weight of 653.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID67173072
Molecular FormulaC43H43NO5
Molecular Weight653.82 g/mol
Exact Mass653.31
IUPAC Name2-[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
SMILESCOc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCCC6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1
InChIInChI=1S/C43H43NO5/c1-42(2)36-11-7-6-10-32(36)39-34-26-37(44-22-8-5-9-23-44)38(47-4)27-35(34)41-33(40(39)42)20-21-43(49-41,28-12-16-30(46-3)17-13-28)29-14-18-31(19-15-29)48-25-24-45/h6-7,10-21,26-27,45H,5,8-9,22-25H2,1-4H3
InChIKeyQNVSMLFQAVTEQC-UHFFFAOYSA-N
XLogP8.87
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2(c3ccc(OCCO)cc3)C=Cc3c4c(c5cc(N6CCCCC6)c(OC)cc5c3O2)-c2ccccc2C4(C)C)cc1.
What is the InChIKey of 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?
The InChIKey is QNVSMLFQAVTEQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43NO5/c1-42(2)36-11-7-6-10-32(36)39-34-26-37(44-22-8-5-9-23-44)38(47-4)27-35(34)41-33(40(39)42)20-21-43(49-41,28-12-16-30(46-3)17-13-28)29-14-18-31(19-15-29)48-25-24-45/h6-7,10-21,26-27,45H,5,8-9,22-25H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 653.82 g/mol, XLogP of 8.87, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67173072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).