4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine

C39H35NO2S — CID 168851584

IUPAC4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine
SMILESCSc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C39H35NO2S/c1-38(2)34-12-8-7-11-31(34)35-30-18-17-29(43-3)25-33(30)37-32(36(35)38)19-20-39(42-37,26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-21-23-41-24-22-40/h4-20,25H,21-24H2,1-3H3
InChIKeyYYVDPMPQPJGVHO-UHFFFAOYSA-N
MW581.78 g/mol
LogP9.05
Rot. Bonds4

About 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine

4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine (PubChem CID 168851584) has the molecular formula C39H35NO2S and a molecular weight of 581.78 g/mol. Its IUPAC name is 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine
PubChem CID168851584
Molecular FormulaC39H35NO2S
Molecular Weight581.78 g/mol
Exact Mass581.24
IUPAC Name4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine
SMILESCSc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C(C)(C)c1ccccc1-3
InChIInChI=1S/C39H35NO2S/c1-38(2)34-12-8-7-11-31(34)35-30-18-17-29(43-3)25-33(30)37-32(36(35)38)19-20-39(42-37,26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-21-23-41-24-22-40/h4-20,25H,21-24H2,1-3H3
InChIKeyYYVDPMPQPJGVHO-UHFFFAOYSA-N
XLogP9.05
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine (CID 168851584) is 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine is CSc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C(C)(C)c1ccccc1-3.
What is the InChIKey of 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine?
The InChIKey is YYVDPMPQPJGVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35NO2S/c1-38(2)34-12-8-7-11-31(34)35-30-18-17-29(43-3)25-33(30)37-32(36(35)38)19-20-39(42-37,26-9-5-4-6-10-26)27-13-15-28(16-14-27)40-21-23-41-24-22-40/h4-20,25H,21-24H2,1-3H3.
What are the key properties of 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine?
4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine has a molecular weight of 581.78 g/mol, XLogP of 9.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(21,21-dimethyl-10-methylsulfanyl-5-phenyl-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-5-yl)phenyl]morpholine is sourced from PubChem (CID 168851584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).