2-[4-(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-yl)piperazin-1-yl]ethanol

C28H33N5O3 — CID 73346757

IUPAC2-[4-(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-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C28H33N5O3/c34-15-14-32-10-12-33(13-11-32)27-7-6-25-19-24(27)21-36-17-2-1-16-35-20-22-4-3-5-23(18-22)26-8-9-29-28(30-25)31-26/h1-9,18-19,34H,10-17,20-21H2,(H,29,30,31)
InChIKeyWFFGKDZTGGLZGQ-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.60
Rot. Bonds3

About 2-[4-(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-yl)piperazin-1-yl]ethanol

2-[4-(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-yl)piperazin-1-yl]ethanol (PubChem CID 73346757) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 2-[4-(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-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(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-yl)piperazin-1-yl]ethanol
PubChem CID73346757
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name2-[4-(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-yl)piperazin-1-yl]ethanol
SMILESOCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1
InChIInChI=1S/C28H33N5O3/c34-15-14-32-10-12-33(13-11-32)27-7-6-25-19-24(27)21-36-17-2-1-16-35-20-22-4-3-5-23(18-22)26-8-9-29-28(30-25)31-26/h1-9,18-19,34H,10-17,20-21H2,(H,29,30,31)
InChIKeyWFFGKDZTGGLZGQ-UHFFFAOYSA-N
XLogP3.60
TPSA82.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[4-(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-yl)piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(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-yl)piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(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-yl)piperazin-1-yl]ethanol (CID 73346757) is 2-[4-(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-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(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-yl)piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(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-yl)piperazin-1-yl]ethanol is OCCN1CCN(c2ccc3cc2COCC=CCOCc2cccc(c2)-c2ccnc(n2)N3)CC1.
What is the InChIKey of 2-[4-(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-yl)piperazin-1-yl]ethanol?
The InChIKey is WFFGKDZTGGLZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c34-15-14-32-10-12-33(13-11-32)27-7-6-25-19-24(27)21-36-17-2-1-16-35-20-22-4-3-5-23(18-22)26-8-9-29-28(30-25)31-26/h1-9,18-19,34H,10-17,20-21H2,(H,29,30,31).
What are the key properties of 2-[4-(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-yl)piperazin-1-yl]ethanol?
2-[4-(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-yl)piperazin-1-yl]ethanol has a molecular weight of 487.60 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(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-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 73346757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).