(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene

C26H29N5O — CID 58223084

IUPAC(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene
SMILESC=C1NCCC/C=C/c2ccc(cc2)CNc2nc(nc(OCC)n2)Cc2ccc1cc2
InChIInChI=1S/C26H29N5O/c1-3-32-26-30-24-17-21-12-14-23(15-13-21)19(2)27-16-6-4-5-7-20-8-10-22(11-9-20)18-28-25(29-24)31-26/h5,7-15,27H,2-4,6,16-18H2,1H3,(H,28,29,30,31)/b7-5+
InChIKeyDERSSGWBUSQTAO-FNORWQNLSA-N
MW427.55 g/mol
LogP4.84
Rot. Bonds2

About (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene

(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene (PubChem CID 58223084) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene.

Molecular Properties

Compound Name(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene
PubChem CID58223084
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene
SMILESC=C1NCCC/C=C/c2ccc(cc2)CNc2nc(nc(OCC)n2)Cc2ccc1cc2
InChIInChI=1S/C26H29N5O/c1-3-32-26-30-24-17-21-12-14-23(15-13-21)19(2)27-16-6-4-5-7-20-8-10-22(11-9-20)18-28-25(29-24)31-26/h5,7-15,27H,2-4,6,16-18H2,1H3,(H,28,29,30,31)/b7-5+
InChIKeyDERSSGWBUSQTAO-FNORWQNLSA-N
XLogP4.84
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene?
The IUPAC name of (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene (CID 58223084) is (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene.
What is the SMILES notation for (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene?
The canonical SMILES for (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene is C=C1NCCC/C=C/c2ccc(cc2)CNc2nc(nc(OCC)n2)Cc2ccc1cc2.
What is the InChIKey of (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene?
The InChIKey is DERSSGWBUSQTAO-FNORWQNLSA-N. The full InChI is InChI=1S/C26H29N5O/c1-3-32-26-30-24-17-21-12-14-23(15-13-21)19(2)27-16-6-4-5-7-20-8-10-22(11-9-20)18-28-25(29-24)31-26/h5,7-15,27H,2-4,6,16-18H2,1H3,(H,28,29,30,31)/b7-5+.
What are the key properties of (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene?
(14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene has a molecular weight of 427.55 g/mol, XLogP of 4.84, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14E)-5-ethoxy-20-methylidene-4,6,8,19,28-pentazatetracyclo[19.2.2.210,13.13,7]octacosa-1(23),3(28),4,6,10(27),11,13(26),14,21,24-decaene is sourced from PubChem (CID 58223084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).