2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol

C24H26N4O2 — CID 16739904

IUPAC2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol
SMILESOCCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C24H26N4O2/c29-14-13-28-12-2-1-3-15-30-22-9-5-7-20(17-22)23-10-11-25-24(27-23)26-21-8-4-6-19(16-21)18-28/h1-2,4-11,16-17,29H,3,12-15,18H2,(H,25,26,27)/b2-1-
InChIKeyHWIHAMKZTYYAKI-UPHRSURJSA-N
MW402.50 g/mol
LogP4.02
Rot. Bonds2

About 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol

2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol (PubChem CID 16739904) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol.

Molecular Properties

Compound Name2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol
PubChem CID16739904
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol
SMILESOCCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C24H26N4O2/c29-14-13-28-12-2-1-3-15-30-22-9-5-7-20(17-22)23-10-11-25-24(27-23)26-21-8-4-6-19(16-21)18-28/h1-2,4-11,16-17,29H,3,12-15,18H2,(H,25,26,27)/b2-1-
InChIKeyHWIHAMKZTYYAKI-UPHRSURJSA-N
XLogP4.02
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol?
The IUPAC name of 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol (CID 16739904) is 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol.
What is the SMILES notation for 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol?
The canonical SMILES for 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol is OCCN1C/C=C\CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol?
The InChIKey is HWIHAMKZTYYAKI-UPHRSURJSA-N. The full InChI is InChI=1S/C24H26N4O2/c29-14-13-28-12-2-1-3-15-30-22-9-5-7-20(17-22)23-10-11-25-24(27-23)26-21-8-4-6-19(16-21)18-28/h1-2,4-11,16-17,29H,3,12-15,18H2,(H,25,26,27)/b2-1-.
What are the key properties of 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol?
2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol has a molecular weight of 402.50 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(16E)-20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl]ethanol is sourced from PubChem (CID 16739904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).