2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate

C23H25N3O5S — CID 11080950

IUPAC2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate
SMILESCOc1ccc2c(c1)-c1nn(CCOS(C)(=O)=O)c3cc4c(c(c13)N2C)C=CC(C)(C)O4
InChIInChI=1S/C23H25N3O5S/c1-23(2)9-8-15-19(31-23)13-18-20-21(24-26(18)10-11-30-32(5,27)28)16-12-14(29-4)6-7-17(16)25(3)22(15)20/h6-9,12-13H,10-11H2,1-5H3
InChIKeyXTMHITCMJONOMS-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.95
Rot. Bonds5

About 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate

2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate (PubChem CID 11080950) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate
PubChem CID11080950
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate
SMILESCOc1ccc2c(c1)-c1nn(CCOS(C)(=O)=O)c3cc4c(c(c13)N2C)C=CC(C)(C)O4
InChIInChI=1S/C23H25N3O5S/c1-23(2)9-8-15-19(31-23)13-18-20-21(24-26(18)10-11-30-32(5,27)28)16-12-14(29-4)6-7-17(16)25(3)22(15)20/h6-9,12-13H,10-11H2,1-5H3
InChIKeyXTMHITCMJONOMS-UHFFFAOYSA-N
XLogP3.95
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate with MolForge

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Related Compounds

N,N-dimethyl-2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanamine
CID 10362065
5,5,19-Trimethyl-10-(2-pyrrolidin-1-ylethyl)-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaene
CID 10431124
2-(5,5-Dimethyl-6,19-dioxa-10,11-diazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol
CID 10925670
2-(5,5,19-Trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethyl methanesulfonate
CID 11026284
2-(5,5,19-Trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanol
CID 11068010
2-(15-Methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethanol
CID 11810940
15-Methoxy-5,5,19-trimethyl-10-(2-piperidin-1-ylethyl)-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaene
CID 44321614
15-Methoxy-5,5,19-trimethyl-10-(2-pyrrolidin-1-ylethyl)-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaene
CID 44321640
2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)-N,N-dimethylethanamine
CID 44321643
N,N-diethyl-2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethanamine
CID 44321661
5,5,19-Trimethyl-10-(2-piperidin-1-ylethyl)-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaene
CID 44322055
N,N-diethyl-2-(5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13,15,17-octaen-10-yl)ethanamine
CID 44322153

Frequently Asked Questions

What is the IUPAC name of 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate?
The IUPAC name of 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate (CID 11080950) is 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate is COc1ccc2c(c1)-c1nn(CCOS(C)(=O)=O)c3cc4c(c(c13)N2C)C=CC(C)(C)O4.
What is the InChIKey of 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate?
The InChIKey is XTMHITCMJONOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-23(2)9-8-15-19(31-23)13-18-20-21(24-26(18)10-11-30-32(5,27)28)16-12-14(29-4)6-7-17(16)25(3)22(15)20/h6-9,12-13H,10-11H2,1-5H3.
What are the key properties of 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate?
2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate has a molecular weight of 455.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(15-methoxy-5,5,19-trimethyl-6-oxa-10,11,19-triazapentacyclo[10.7.1.02,7.09,20.013,18]icosa-1(20),2(7),3,8,11,13(18),14,16-octaen-10-yl)ethyl methanesulfonate is sourced from PubChem (CID 11080950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).