18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

C22H26N6O2S2 — CID 3842593

IUPAC18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCCCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5
InChIInChI=1S/C22H26N6O2S2/c1-4-9-31-21-26-25-19-17-16(23-12-28(19)21)15-13-10-22(2,3)30-11-14(13)18(24-20(15)32-17)27-5-7-29-8-6-27/h12H,4-11H2,1-3H3
InChIKeyKRIHGEGPSLDINC-UHFFFAOYSA-N
MW470.62 g/mol
LogP4.08
Rot. Bonds4

About 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene

18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (PubChem CID 3842593) has the molecular formula C22H26N6O2S2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.

Molecular Properties

Compound Name18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
PubChem CID3842593
Molecular FormulaC22H26N6O2S2
Molecular Weight470.62 g/mol
Exact Mass470.16
IUPAC Name18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene
SMILESCCCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5
InChIInChI=1S/C22H26N6O2S2/c1-4-9-31-21-26-25-19-17-16(23-12-28(19)21)15-13-10-22(2,3)30-11-14(13)18(24-20(15)32-17)27-5-7-29-8-6-27/h12H,4-11H2,1-3H3
InChIKeyKRIHGEGPSLDINC-UHFFFAOYSA-N
XLogP4.08
TPSA77.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The IUPAC name of 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene (CID 3842593) is 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene.
What is the SMILES notation for 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The canonical SMILES for 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is CCCSc1nnc2c3sc4nc(N5CCOCC5)c5c(c4c3ncn12)CC(C)(C)OC5.
What is the InChIKey of 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
The InChIKey is KRIHGEGPSLDINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S2/c1-4-9-31-21-26-25-19-17-16(23-12-28(19)21)15-13-10-22(2,3)30-11-14(13)18(24-20(15)32-17)27-5-7-29-8-6-27/h12H,4-11H2,1-3H3.
What are the key properties of 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene?
18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene has a molecular weight of 470.62 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 18,18-dimethyl-14-morpholin-4-yl-6-propylsulfanyl-17-oxa-11-thia-3,5,7,8,13-pentazapentacyclo[10.8.0.02,10.05,9.015,20]icosa-1(12),2(10),3,6,8,13,15(20)-heptaene is sourced from PubChem (CID 3842593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).