ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

C26H30N2O3S — CID 10225881

IUPACethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIInChI=1S/C26H30N2O3S/c1-4-6-7-20-24(26(29)30-5-2)23-19-15-28-13-12-16-14-17(32-3)8-9-18(16)25(28)31-22(19)11-10-21(23)27-20/h8-11,14,25,27H,4-7,12-13,15H2,1-3H3
InChIKeyZYBBUFPKZJQNLL-UHFFFAOYSA-N
MW450.60 g/mol
LogP5.86
Rot. Bonds6

About ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate

ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (PubChem CID 10225881) has the molecular formula C26H30N2O3S and a molecular weight of 450.60 g/mol. Its IUPAC name is ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
PubChem CID10225881
Molecular FormulaC26H30N2O3S
Molecular Weight450.60 g/mol
Exact Mass450.20
IUPAC Nameethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate
SMILESCCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3
InChIInChI=1S/C26H30N2O3S/c1-4-6-7-20-24(26(29)30-5-2)23-19-15-28-13-12-16-14-17(32-3)8-9-18(16)25(28)31-22(19)11-10-21(23)27-20/h8-11,14,25,27H,4-7,12-13,15H2,1-3H3
InChIKeyZYBBUFPKZJQNLL-UHFFFAOYSA-N
XLogP5.86
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The IUPAC name of ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate (CID 10225881) is ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate.
What is the SMILES notation for ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The canonical SMILES for ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is CCCCc1[nH]c2ccc3c(c2c1C(=O)OCC)CN1CCc2cc(SC)ccc2C1O3.
What is the InChIKey of ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
The InChIKey is ZYBBUFPKZJQNLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3S/c1-4-6-7-20-24(26(29)30-5-2)23-19-15-28-13-12-16-14-17(32-3)8-9-18(16)25(28)31-22(19)11-10-21(23)27-20/h8-11,14,25,27H,4-7,12-13,15H2,1-3H3.
What are the key properties of ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate?
ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate has a molecular weight of 450.60 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-butyl-17-methylsulfanyl-12-oxa-1,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),5,9,14(19),15,17-heptaene-5-carboxylate is sourced from PubChem (CID 10225881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).