5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

C32H33N9O7 — CID 134557597

About 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid

5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (PubChem CID 134557597) has the molecular formula C32H33N9O7 and a molecular weight of 655.67 g/mol. Its IUPAC name is 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
• PubChem CID: 134557597
• Molecular Formula: C32H33N9O7
• Molecular Weight: 655.67 g/mol
• Exact Mass: 655.25
• IUPAC Name: 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid
• SMILES: NC(=O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1
• InChI: InChI=1S/C32H33N9O7/c33-29(42)21-9-25(17-34-13-21)38-1-3-39(26-10-22(30(43)44)14-35-18-26)5-7-41(28-12-24(32(47)48)16-37-20-28)8-6-40(4-2-38)27-11-23(31(45)46)15-36-19-27/h9-20H,1-8H2,(H2,33,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: JFAFINYQBUBYQE-UHFFFAOYSA-N
• XLogP: 1.80
• TPSA: 219.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.67
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid (CID 134557597) is 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is NC(=O)c1cncc(N2CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CCN(c3cncc(C(=O)O)c3)CC2)c1.

What is the InChIKey of 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

The InChIKey is JFAFINYQBUBYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O7/c33-29(42)21-9-25(17-34-13-21)38-1-3-39(26-10-22(30(43)44)14-35-18-26)5-7-41(28-12-24(32(47)48)16-37-20-28)8-6-40(4-2-38)27-11-23(31(45)46)15-36-19-27/h9-20H,1-8H2,(H2,33,42)(H,43,44)(H,45,46)(H,47,48).

What are the key properties of 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid?

5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid has a molecular weight of 655.67 g/mol, XLogP of 1.80, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(5-carbamoyl-3-pyridinyl)-7,10-bis(5-carboxy-3-pyridinyl)-1,4,7,10-tetrazacyclododec-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134557597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).