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

C42H43NO4 — CID 170318474

IUPAC4-[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
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(C2=CCCC=C2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C42H43NO4/c1-5-41(6-2)35-15-11-10-14-31(35)38-33-26-36(43-22-24-46-25-23-43)37(45-4)27-34(33)40-32(39(38)41)20-21-42(47-40,28-12-8-7-9-13-28)29-16-18-30(44-3)19-17-29/h8,10-21,26-27H,5-7,9,22-25H2,1-4H3
InChIKeyOAPVMUXYGUGCCZ-UHFFFAOYSA-N
MW625.81 g/mol
LogP9.36
Rot. Bonds7

About 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

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 (PubChem CID 170318474) has the molecular formula C42H43NO4 and a molecular weight of 625.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID170318474
Molecular FormulaC42H43NO4
Molecular Weight625.81 g/mol
Exact Mass625.32
IUPAC Name4-[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
SMILESCCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(C2=CCCC=C2)(c2ccc(OC)cc2)C=C1
InChIInChI=1S/C42H43NO4/c1-5-41(6-2)35-15-11-10-14-31(35)38-33-26-36(43-22-24-46-25-23-43)37(45-4)27-34(33)40-32(39(38)41)20-21-42(47-40,28-12-8-7-9-13-28)29-16-18-30(44-3)19-17-29/h8,10-21,26-27H,5-7,9,22-25H2,1-4H3
InChIKeyOAPVMUXYGUGCCZ-UHFFFAOYSA-N
XLogP9.36
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.81
LogP ≤ 59.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)c2ccccc2-c2c1c1c(c3cc(OC)c(N4CCOCC4)cc23)OC(C2=CCCC=C2)(c2ccc(OC)cc2)C=C1.
What is the InChIKey of 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?
The InChIKey is OAPVMUXYGUGCCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO4/c1-5-41(6-2)35-15-11-10-14-31(35)38-33-26-36(43-22-24-46-25-23-43)37(45-4)27-34(33)40-32(39(38)41)20-21-42(47-40,28-12-8-7-9-13-28)29-16-18-30(44-3)19-17-29/h8,10-21,26-27H,5-7,9,22-25H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 625.81 g/mol, XLogP of 9.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170318474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).