2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C38H58N10O12 — CID 71491951

IUPAC2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2nc3ccccc3nc2CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H58N10O12/c49-33(50)23-43-9-5-41(6-10-44(24-34(51)52)14-18-47(17-13-43)27-37(57)58)21-31-32(40-30-4-2-1-3-29(30)39-31)22-42-7-11-45(25-35(53)54)15-19-48(28-38(59)60)20-16-46(12-8-42)26-36(55)56/h1-4H,5-28H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyIXWBHKGQCRGFRG-UHFFFAOYSA-N
MW846.94 g/mol
LogP-2.42
Rot. Bonds16

About 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 71491951) has the molecular formula C38H58N10O12 and a molecular weight of 846.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID71491951
Molecular FormulaC38H58N10O12
Molecular Weight846.94 g/mol
Exact Mass846.42
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2nc3ccccc3nc2CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C38H58N10O12/c49-33(50)23-43-9-5-41(6-10-44(24-34(51)52)14-18-47(17-13-43)27-37(57)58)21-31-32(40-30-4-2-1-3-29(30)39-31)22-42-7-11-45(25-35(53)54)15-19-48(28-38(59)60)20-16-46(12-8-42)26-36(55)56/h1-4H,5-28H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
InChIKeyIXWBHKGQCRGFRG-UHFFFAOYSA-N
XLogP-2.42
TPSA275.50 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500846.94
LogP ≤ 5-2.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-[2-oxo-2-[16-(quinolin-2-ylmethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 11535329
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 71491951) is 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2nc3ccccc3nc2CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is IXWBHKGQCRGFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H58N10O12/c49-33(50)23-43-9-5-41(6-10-44(24-34(51)52)14-18-47(17-13-43)27-37(57)58)21-31-32(40-30-4-2-1-3-29(30)39-31)22-42-7-11-45(25-35(53)54)15-19-48(28-38(59)60)20-16-46(12-8-42)26-36(55)56/h1-4H,5-28H2,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 846.94 g/mol, XLogP of -2.42, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[[3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]quinoxalin-2-yl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 71491951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).