2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine

C28H34N4O3 — CID 73321238

IUPAC2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C28H34N4O3/c1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26/h5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31)
InChIKeyMLIJDZYVRSRDJT-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.21
Rot. Bonds6

About 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine

2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine (PubChem CID 73321238) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine.

Molecular Properties

Compound Name2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine
PubChem CID73321238
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine
SMILESCCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C28H34N4O3/c1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26/h5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31)
InChIKeyMLIJDZYVRSRDJT-UHFFFAOYSA-N
XLogP5.21
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine?
The IUPAC name of 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine (CID 73321238) is 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine.
What is the SMILES notation for 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine?
The canonical SMILES for 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine is CCN(CC)CCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine?
The InChIKey is MLIJDZYVRSRDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-3-32(4-2)14-17-35-27-11-10-25-19-24(27)21-34-16-6-5-15-33-20-22-8-7-9-23(18-22)26-12-13-29-28(30-25)31-26/h5-13,18-19H,3-4,14-17,20-21H2,1-2H3,(H,29,30,31).
What are the key properties of 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine?
2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine has a molecular weight of 474.61 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yloxy)-N,N-diethylethanamine is sourced from PubChem (CID 73321238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).