(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene

C25H30N4O — CID 129143819

IUPAC(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene
SMILESC=C1/C=C(\C=C/CC)c2ccnc(n2)Nc2cccc(c2)CN(C)C/C=C/CCO1
InChIInChI=1S/C25H30N4O/c1-4-5-11-22-17-20(2)30-16-8-6-7-15-29(3)19-21-10-9-12-23(18-21)27-25-26-14-13-24(22)28-25/h5-7,9-14,17-18H,2,4,8,15-16,19H2,1,3H3,(H,26,27,28)/b7-6+,11-5-,22-17+
InChIKeyUOWPMERYTLQEIJ-GQGDJALXSA-N
MW402.54 g/mol
LogP5.49
Rot. Bonds2

About (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene

(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene (PubChem CID 129143819) has the molecular formula C25H30N4O and a molecular weight of 402.54 g/mol. Its IUPAC name is (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene.

Molecular Properties

Compound Name(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene
PubChem CID129143819
Molecular FormulaC25H30N4O
Molecular Weight402.54 g/mol
Exact Mass402.24
IUPAC Name(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene
SMILESC=C1/C=C(\C=C/CC)c2ccnc(n2)Nc2cccc(c2)CN(C)C/C=C/CCO1
InChIInChI=1S/C25H30N4O/c1-4-5-11-22-17-20(2)30-16-8-6-7-15-29(3)19-21-10-9-12-23(18-21)27-25-26-14-13-24(22)28-25/h5-7,9-14,17-18H,2,4,8,15-16,19H2,1,3H3,(H,26,27,28)/b7-6+,11-5-,22-17+
InChIKeyUOWPMERYTLQEIJ-GQGDJALXSA-N
XLogP5.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene?
The IUPAC name of (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene (CID 129143819) is (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene.
What is the SMILES notation for (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene?
The canonical SMILES for (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene is C=C1/C=C(\C=C/CC)c2ccnc(n2)Nc2cccc(c2)CN(C)C/C=C/CCO1.
What is the InChIKey of (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene?
The InChIKey is UOWPMERYTLQEIJ-GQGDJALXSA-N. The full InChI is InChI=1S/C25H30N4O/c1-4-5-11-22-17-20(2)30-16-8-6-7-15-29(3)19-21-10-9-12-23(18-21)27-25-26-14-13-24(22)28-25/h5-7,9-14,17-18H,2,4,8,15-16,19H2,1,3H3,(H,26,27,28)/b7-6+,11-5-,22-17+.
What are the key properties of (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene?
(8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene has a molecular weight of 402.54 g/mol, XLogP of 5.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8E,14E)-8-[(Z)-but-1-enyl]-17-methyl-10-methylidene-11-oxa-2,4,17,24-tetrazatricyclo[17.3.1.13,7]tetracosa-1(22),3,5,7(24),8,14,19(23),20-octaene is sourced from PubChem (CID 129143819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).