8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one

C30H36N4O2 — CID 147443902

IUPAC8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one
SMILESCC(=O)CCCCCCN1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C30H36N4O2/c1-24(35)10-4-2-3-5-17-34-18-6-7-19-36-23-26-12-8-13-27(20-26)29-15-16-31-30(33-29)32-28-14-9-11-25(21-28)22-34/h6-9,11-16,20-21H,2-5,10,17-19,22-23H2,1H3,(H,31,32,33)/b7-6-
InChIKeyDWTBOEYVVFULQS-SREVYHEPSA-N
MW484.64 g/mol
LogP6.32
Rot. Bonds7

About 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one

8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one (PubChem CID 147443902) has the molecular formula C30H36N4O2 and a molecular weight of 484.64 g/mol. Its IUPAC name is 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one.

Molecular Properties

Compound Name8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one
PubChem CID147443902
Molecular FormulaC30H36N4O2
Molecular Weight484.64 g/mol
Exact Mass484.28
IUPAC Name8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one
SMILESCC(=O)CCCCCCN1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C30H36N4O2/c1-24(35)10-4-2-3-5-17-34-18-6-7-19-36-23-26-12-8-13-27(20-26)29-15-16-31-30(33-29)32-28-14-9-11-25(21-28)22-34/h6-9,11-16,20-21H,2-5,10,17-19,22-23H2,1H3,(H,31,32,33)/b7-6-
InChIKeyDWTBOEYVVFULQS-SREVYHEPSA-N
XLogP6.32
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one?
The IUPAC name of 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one (CID 147443902) is 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one.
What is the SMILES notation for 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one?
The canonical SMILES for 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one is CC(=O)CCCCCCN1C/C=C\COCc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one?
The InChIKey is DWTBOEYVVFULQS-SREVYHEPSA-N. The full InChI is InChI=1S/C30H36N4O2/c1-24(35)10-4-2-3-5-17-34-18-6-7-19-36-23-26-12-8-13-27(20-26)29-15-16-31-30(33-29)32-28-14-9-11-25(21-28)22-34/h6-9,11-16,20-21H,2-5,10,17-19,22-23H2,1H3,(H,31,32,33)/b7-6-.
What are the key properties of 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one?
8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one has a molecular weight of 484.64 g/mol, XLogP of 6.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(16E)-19-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8,10,12(26),16,21(25),22-decaen-14-yl]octan-2-one is sourced from PubChem (CID 147443902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).