2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H32N8O6 — CID 138745189

IUPAC2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H32N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17H,4-11,13-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyOPNCBXGDKCCDIJ-UHFFFAOYSA-N
MW516.56 g/mol
LogP-1.09
Rot. Bonds9

About 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138745189) has the molecular formula C23H32N8O6 and a molecular weight of 516.56 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138745189
Molecular FormulaC23H32N8O6
Molecular Weight516.56 g/mol
Exact Mass516.24
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H32N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17H,4-11,13-16H2,(H,32,33)(H,34,35)(H,36,37)
InChIKeyOPNCBXGDKCCDIJ-UHFFFAOYSA-N
XLogP-1.09
TPSA176.42 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.56
LogP ≤ 5-1.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138745189) is 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OPNCBXGDKCCDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17H,4-11,13-16H2,(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 516.56 g/mol, XLogP of -1.09, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138745189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).