22-(6-amino-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

C28H20N6O2 — CID 10205533

IUPAC22-(6-amino-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
SMILESNc1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1
InChIInChI=1S/C28H20N6O2/c29-22-3-1-2-19(30-22)20-10-8-14-4-6-16-12-18-13-17-7-5-15-9-11-21(28(35)36)32-24(15)26(17)34-27(18)33-25(16)23(14)31-20/h1-3,8-13H,4-7H2,(H2,29,30)(H,35,36)
InChIKeyLQKVQNABZRJFBH-UHFFFAOYSA-N
MW472.51 g/mol
LogP4.29
Rot. Bonds2

About 22-(6-amino-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-amino-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 10205533) has the molecular formula C28H20N6O2 and a molecular weight of 472.51 g/mol. Its IUPAC name is 22-(6-amino-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-amino-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 CID10205533
Molecular FormulaC28H20N6O2
Molecular Weight472.51 g/mol
Exact Mass472.16
IUPAC Name22-(6-amino-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
SMILESNc1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1
InChIInChI=1S/C28H20N6O2/c29-22-3-1-2-19(30-22)20-10-8-14-4-6-16-12-18-13-17-7-5-15-9-11-21(28(35)36)32-24(15)26(17)34-27(18)33-25(16)23(14)31-20/h1-3,8-13H,4-7H2,(H2,29,30)(H,35,36)
InChIKeyLQKVQNABZRJFBH-UHFFFAOYSA-N
XLogP4.29
TPSA127.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 22-(6-amino-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

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Frequently Asked Questions

What is the IUPAC name of 22-(6-amino-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-amino-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 10205533) is 22-(6-amino-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-amino-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-amino-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 Nc1cccc(-c2ccc3c(n2)-c2nc4nc5c(cc4cc2CC3)CCc2ccc(C(=O)O)nc2-5)n1.
What is the InChIKey of 22-(6-amino-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 LQKVQNABZRJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O2/c29-22-3-1-2-19(30-22)20-10-8-14-4-6-16-12-18-13-17-7-5-15-9-11-21(28(35)36)32-24(15)26(17)34-27(18)33-25(16)23(14)31-20/h1-3,8-13H,4-7H2,(H2,29,30)(H,35,36).
What are the key properties of 22-(6-amino-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-amino-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 472.51 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(6-amino-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 10205533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).