7-[[(16E)-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]oxy]heptanoic acid

C29H33N3O5 — CID 134139689

IUPAC7-[[(16E)-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]oxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H33N3O5/c33-28(34)10-3-1-2-4-17-37-27-12-11-25-19-24(27)21-36-16-6-5-15-35-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
InChIKeyNPPBVGZMTQAIFX-AATRIKPKSA-N
MW503.60 g/mol
LogP5.90
Rot. Bonds8

About 7-[[(16E)-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]oxy]heptanoic acid

7-[[(16E)-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]oxy]heptanoic acid (PubChem CID 134139689) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 7-[[(16E)-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]oxy]heptanoic acid.

Molecular Properties

Compound Name7-[[(16E)-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]oxy]heptanoic acid
PubChem CID134139689
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name7-[[(16E)-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]oxy]heptanoic acid
SMILESO=C(O)CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2
InChIInChI=1S/C29H33N3O5/c33-28(34)10-3-1-2-4-17-37-27-12-11-25-19-24(27)21-36-16-6-5-15-35-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+
InChIKeyNPPBVGZMTQAIFX-AATRIKPKSA-N
XLogP5.90
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[(16E)-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]oxy]heptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-[[(16E)-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]oxy]heptanoic acid?
The IUPAC name of 7-[[(16E)-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]oxy]heptanoic acid (CID 134139689) is 7-[[(16E)-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]oxy]heptanoic acid.
What is the SMILES notation for 7-[[(16E)-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]oxy]heptanoic acid?
The canonical SMILES for 7-[[(16E)-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]oxy]heptanoic acid is O=C(O)CCCCCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2.
What is the InChIKey of 7-[[(16E)-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]oxy]heptanoic acid?
The InChIKey is NPPBVGZMTQAIFX-AATRIKPKSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-28(34)10-3-1-2-4-17-37-27-12-11-25-19-24(27)21-36-16-6-5-15-35-20-22-8-7-9-23(18-22)26-13-14-30-29(31-25)32-26/h5-9,11-14,18-19H,1-4,10,15-17,20-21H2,(H,33,34)(H,30,31,32)/b6-5+.
What are the key properties of 7-[[(16E)-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]oxy]heptanoic acid?
7-[[(16E)-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]oxy]heptanoic acid has a molecular weight of 503.60 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(16E)-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]oxy]heptanoic acid is sourced from PubChem (CID 134139689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).