23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one

C28H34N8O — CID 118429776

IUPAC23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
SMILESC=CCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)C1
InChIInChI=1S/C28H34N8O/c1-2-9-34-10-8-30-28(37)21-36-13-11-35(12-14-36)19-22-4-3-5-25(15-22)33-26-16-23(6-7-29-26)24-17-31-27(20-34)32-18-24/h2-7,15-18H,1,8-14,19-21H2,(H,29,33)(H,30,37)
InChIKeyIESAOVROKJKWJR-UHFFFAOYSA-N
MW498.64 g/mol
LogP2.52
Rot. Bonds2

About 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one

23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one (PubChem CID 118429776) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one.

Molecular Properties

Compound Name23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
PubChem CID118429776
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one
SMILESC=CCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)C1
InChIInChI=1S/C28H34N8O/c1-2-9-34-10-8-30-28(37)21-36-13-11-35(12-14-36)19-22-4-3-5-25(15-22)33-26-16-23(6-7-29-26)24-17-31-27(20-34)32-18-24/h2-7,15-18H,1,8-14,19-21H2,(H,29,33)(H,30,37)
InChIKeyIESAOVROKJKWJR-UHFFFAOYSA-N
XLogP2.52
TPSA89.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?
The IUPAC name of 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one (CID 118429776) is 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one.
What is the SMILES notation for 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?
The canonical SMILES for 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one is C=CCN1CCNC(=O)CN2CCN(CC2)Cc2cccc(c2)Nc2cc(ccn2)-c2cnc(nc2)C1.
What is the InChIKey of 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?
The InChIKey is IESAOVROKJKWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-2-9-34-10-8-30-28(37)21-36-13-11-35(12-14-36)19-22-4-3-5-25(15-22)33-26-16-23(6-7-29-26)24-17-31-27(20-34)32-18-24/h2-7,15-18H,1,8-14,19-21H2,(H,29,33)(H,30,37).
What are the key properties of 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one?
23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one has a molecular weight of 498.64 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 23-prop-2-enyl-5,7,14,17,20,23,26,29-octazapentacyclo[23.2.2.214,17.12,6.18,12]tritriaconta-1(27),2(33),3,5,8,10,12(32),25,28-nonaen-19-one is sourced from PubChem (CID 118429776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).