2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid

C26H34N4O5 — CID 139139450

IUPAC2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1ccccc1Oc1ccccc1C2
InChIInChI=1S/C26H34N4O5/c31-25(32)19-29-13-9-27-10-14-30(20-26(33)34)16-12-28(11-15-29)18-22-6-2-4-8-24(22)35-23-7-3-1-5-21(23)17-27/h1-8H,9-20H2,(H,31,32)(H,33,34)
InChIKeyLPFSLUUYTBAXFC-UHFFFAOYSA-N
MW482.58 g/mol
LogP1.88
Rot. Bonds4

About 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid

2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid (PubChem CID 139139450) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid.

Molecular Properties

Compound Name2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid
PubChem CID139139450
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Name2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid
SMILESO=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1ccccc1Oc1ccccc1C2
InChIInChI=1S/C26H34N4O5/c31-25(32)19-29-13-9-27-10-14-30(20-26(33)34)16-12-28(11-15-29)18-22-6-2-4-8-24(22)35-23-7-3-1-5-21(23)17-27/h1-8H,9-20H2,(H,31,32)(H,33,34)
InChIKeyLPFSLUUYTBAXFC-UHFFFAOYSA-N
XLogP1.88
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid?
The IUPAC name of 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid (CID 139139450) is 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid.
What is the SMILES notation for 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid?
The canonical SMILES for 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid is O=C(O)CN1CCN2CCN(CC(=O)O)CCN(CC1)Cc1ccccc1Oc1ccccc1C2.
What is the InChIKey of 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid?
The InChIKey is LPFSLUUYTBAXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c31-25(32)19-29-13-9-27-10-14-30(20-26(33)34)16-12-28(11-15-29)18-22-6-2-4-8-24(22)35-23-7-3-1-5-21(23)17-27/h1-8H,9-20H2,(H,31,32)(H,33,34).
What are the key properties of 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid?
2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid has a molecular weight of 482.58 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[25-(carboxymethyl)-9-oxa-1,17,20,25-tetrazatetracyclo[15.5.5.03,8.010,15]heptacosa-3,5,7,10,12,14-hexaen-20-yl]acetic acid is sourced from PubChem (CID 139139450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).