ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate

C21H26N2O2 — CID 176977571

IUPACethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate
SMILESCC.CC.CCOC(=O)c1cnc2c(c1)-c1cccc3ccn(c13)C2
InChIInChI=1S/C17H14N2O2.2C2H6/c1-2-21-17(20)12-8-14-13-5-3-4-11-6-7-19(16(11)13)10-15(14)18-9-12;2*1-2/h3-9H,2,10H2,1H3;2*1-2H3
InChIKeyJDRXPTCKTRYIID-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.29
Rot. Bonds2

About ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate

ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate (PubChem CID 176977571) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate
PubChem CID176977571
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate
SMILESCC.CC.CCOC(=O)c1cnc2c(c1)-c1cccc3ccn(c13)C2
InChIInChI=1S/C17H14N2O2.2C2H6/c1-2-21-17(20)12-8-14-13-5-3-4-11-6-7-19(16(11)13)10-15(14)18-9-12;2*1-2/h3-9H,2,10H2,1H3;2*1-2H3
InChIKeyJDRXPTCKTRYIID-UHFFFAOYSA-N
XLogP5.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate?
The IUPAC name of ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate (CID 176977571) is ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate.
What is the SMILES notation for ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate?
The canonical SMILES for ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate is CC.CC.CCOC(=O)c1cnc2c(c1)-c1cccc3ccn(c13)C2.
What is the InChIKey of ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate?
The InChIKey is JDRXPTCKTRYIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2.2C2H6/c1-2-21-17(20)12-8-14-13-5-3-4-11-6-7-19(16(11)13)10-15(14)18-9-12;2*1-2/h3-9H,2,10H2,1H3;2*1-2H3.
What are the key properties of ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate?
ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 5.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 6,9-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2(7),3,5,10,12(16),13-heptaene-4-carboxylate is sourced from PubChem (CID 176977571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).