2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate

C21H24N4O4S — CID 135961457

IUPAC2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate
SMILESCC1(C)C(=O)N(CCOS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H24N4O4S/c1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-29-30(3,27)28)13-6-4-5-12-11-22-24-18(12)19(13)23-16/h9-11,23H,4-8H2,1-3H3,(H,22,24)
InChIKeyMKJNEDBIIFNXFD-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.65
Rot. Bonds4

About 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate

2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate (PubChem CID 135961457) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate
PubChem CID135961457
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate
SMILESCC1(C)C(=O)N(CCOS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4
InChIInChI=1S/C21H24N4O4S/c1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-29-30(3,27)28)13-6-4-5-12-11-22-24-18(12)19(13)23-16/h9-11,23H,4-8H2,1-3H3,(H,22,24)
InChIKeyMKJNEDBIIFNXFD-UHFFFAOYSA-N
XLogP2.65
TPSA108.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate?
The IUPAC name of 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate (CID 135961457) is 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate is CC1(C)C(=O)N(CCOS(C)(=O)=O)c2cc3c4c([nH]c3cc21)-c1[nH]ncc1CCC4.
What is the InChIKey of 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate?
The InChIKey is MKJNEDBIIFNXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-21(2)15-10-16-14(9-17(15)25(20(21)26)7-8-29-30(3,27)28)13-6-4-5-12-11-22-24-18(12)19(13)23-16/h9-11,23H,4-8H2,1-3H3,(H,22,24).
What are the key properties of 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate?
2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate has a molecular weight of 428.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-6-oxo-5,11,14,15-tetrazapentacyclo[10.8.0.02,10.04,8.013,17]icosa-1(12),2,4(8),9,13(17),15-hexaen-5-yl)ethyl methanesulfonate is sourced from PubChem (CID 135961457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).