4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine

C27H27NO3 — CID 154276619

IUPAC4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine
SMILESCOC1=CCOc2c1c1c(c3cc(N4CCOCC4)ccc23)-c2ccccc2C1(C)C
InChIInChI=1S/C27H27NO3/c1-27(2)21-7-5-4-6-19(21)23-20-16-17(28-11-14-30-15-12-28)8-9-18(20)26-24(25(23)27)22(29-3)10-13-31-26/h4-10,16H,11-15H2,1-3H3
InChIKeyZHUOSPGEMXGBOT-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.36
Rot. Bonds2

About 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine

4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine (PubChem CID 154276619) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine.

Molecular Properties

Compound Name4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine
PubChem CID154276619
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine
SMILESCOC1=CCOc2c1c1c(c3cc(N4CCOCC4)ccc23)-c2ccccc2C1(C)C
InChIInChI=1S/C27H27NO3/c1-27(2)21-7-5-4-6-19(21)23-20-16-17(28-11-14-30-15-12-28)8-9-18(20)26-24(25(23)27)22(29-3)10-13-31-26/h4-10,16H,11-15H2,1-3H3
InChIKeyZHUOSPGEMXGBOT-UHFFFAOYSA-N
XLogP5.36
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine 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 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine?
The IUPAC name of 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine (CID 154276619) is 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine.
What is the SMILES notation for 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine?
The canonical SMILES for 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine is COC1=CCOc2c1c1c(c3cc(N4CCOCC4)ccc23)-c2ccccc2C1(C)C.
What is the InChIKey of 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine?
The InChIKey is ZHUOSPGEMXGBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-27(2)21-7-5-4-6-19(21)23-20-16-17(28-11-14-30-15-12-28)8-9-18(20)26-24(25(23)27)22(29-3)10-13-31-26/h4-10,16H,11-15H2,1-3H3.
What are the key properties of 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine?
4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine has a molecular weight of 413.52 g/mol, XLogP of 5.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-21,21-dimethyl-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-11-yl)morpholine is sourced from PubChem (CID 154276619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).