22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

C34H26N6O2 — CID 12051109

IUPAC22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESCc1ccc(C)n1-c1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1
InChIInChI=1S/C34H26N6O2/c1-18-6-7-19(2)40(18)28-5-3-4-25(35-28)26-14-12-20-8-10-22-16-24-17-23-11-9-21-13-15-27(34(41)42)37-30(21)32(23)39-33(24)38-31(22)29(20)36-26/h3-7,12-17H,8-11H2,1-2H3,(H,41,42)
InChIKeyQPBDQADLSHEWFI-UHFFFAOYSA-N
MW550.62 g/mol
LogP6.12
Rot. Bonds3

About 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid

22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (PubChem CID 12051109) has the molecular formula C34H26N6O2 and a molecular weight of 550.62 g/mol. Its IUPAC name is 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.

Molecular Properties

Compound Name22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
PubChem CID12051109
Molecular FormulaC34H26N6O2
Molecular Weight550.62 g/mol
Exact Mass550.21
IUPAC Name22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid
SMILESCc1ccc(C)n1-c1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1
InChIInChI=1S/C34H26N6O2/c1-18-6-7-19(2)40(18)28-5-3-4-25(35-28)26-14-12-20-8-10-22-16-24-17-23-11-9-21-13-15-27(34(41)42)37-30(21)32(23)39-33(24)38-31(22)29(20)36-26/h3-7,12-17H,8-11H2,1-2H3,(H,41,42)
InChIKeyQPBDQADLSHEWFI-UHFFFAOYSA-N
XLogP6.12
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.62
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

Analyze 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic 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 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The IUPAC name of 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid (CID 12051109) is 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid.
What is the SMILES notation for 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The canonical SMILES for 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is Cc1ccc(C)n1-c1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1.
What is the InChIKey of 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
The InChIKey is QPBDQADLSHEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26N6O2/c1-18-6-7-19(2)40(18)28-5-3-4-25(35-28)26-14-12-20-8-10-22-16-24-17-23-11-9-21-13-15-27(34(41)42)37-30(21)32(23)39-33(24)38-31(22)29(20)36-26/h3-7,12-17H,8-11H2,1-2H3,(H,41,42).
What are the key properties of 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid?
22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-[6-(2,5-dimethylpyrrol-1-yl)-2-pyridinyl]-2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1(26),2,4(9),5,7,12,14,16(25),19(24),20,22-undecaene-6-carboxylic acid is sourced from PubChem (CID 12051109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).