3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid

C21H30ClN5O6 — CID 162768467

IUPAC3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid
SMILESO=C(O)CCN1/C=C\N(CC(=O)O)CCN(Cc2cccc(Cl)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30ClN5O6/c22-18-3-1-2-17(23-18)14-25-10-12-26(15-20(30)31)8-6-24(5-4-19(28)29)7-9-27(13-11-25)16-21(32)33/h1-3,6,8H,4-5,7,9-16H2,(H,28,29)(H,30,31)(H,32,33)/b8-6-
InChIKeyDYMWTOMLIMCJBF-VURMDHGXSA-N
MW483.95 g/mol
LogP0.57
Rot. Bonds9

About 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid

3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid (PubChem CID 162768467) has the molecular formula C21H30ClN5O6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid
PubChem CID162768467
Molecular FormulaC21H30ClN5O6
Molecular Weight483.95 g/mol
Exact Mass483.19
IUPAC Name3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid
SMILESO=C(O)CCN1/C=C\N(CC(=O)O)CCN(Cc2cccc(Cl)n2)CCN(CC(=O)O)CC1
InChIInChI=1S/C21H30ClN5O6/c22-18-3-1-2-17(23-18)14-25-10-12-26(15-20(30)31)8-6-24(5-4-19(28)29)7-9-27(13-11-25)16-21(32)33/h1-3,6,8H,4-5,7,9-16H2,(H,28,29)(H,30,31)(H,32,33)/b8-6-
InChIKeyDYMWTOMLIMCJBF-VURMDHGXSA-N
XLogP0.57
TPSA137.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[(5Z)-4,7-bis(carboxymethyl)-10-[(6-fluoro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768411
1-[4-[(6-chloro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 79038456
2-chloro-6-(piperidin-1-ylmethyl)pyridine
CID 13388686
2-[(5Z)-4,7-bis(carboxymethyl)-10-[(2-hydroxy-3-methylphenyl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768463
2-[(5Z)-7-(carboxymethyl)-4-[(8-hydroxyquinolin-2-yl)methyl]-1,4,7,10-tetrazacyclododec-5-en-1-yl]acetic acid
CID 162768440
1-[(6-chloro-2-pyridinyl)methyl]-4-cyclopropylpiperazine
CID 79038510
2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]acetic acid
CID 43521849
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
3-amino-1-[(6-chloro-2-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324306
1-[(6-chloro-2-pyridinyl)methyl]-N-methylpiperidine-4-carboxamide
CID 79039473
2-[4-[(6-bromo-2-pyridinyl)methyl]-7-(carboxymethyl)-10-[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673585
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595

Frequently Asked Questions

What is the IUPAC name of 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid?
The IUPAC name of 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid (CID 162768467) is 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid.
What is the SMILES notation for 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid?
The canonical SMILES for 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid is O=C(O)CCN1/C=C\N(CC(=O)O)CCN(Cc2cccc(Cl)n2)CCN(CC(=O)O)CC1.
What is the InChIKey of 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid?
The InChIKey is DYMWTOMLIMCJBF-VURMDHGXSA-N. The full InChI is InChI=1S/C21H30ClN5O6/c22-18-3-1-2-17(23-18)14-25-10-12-26(15-20(30)31)8-6-24(5-4-19(28)29)7-9-27(13-11-25)16-21(32)33/h1-3,6,8H,4-5,7,9-16H2,(H,28,29)(H,30,31)(H,32,33)/b8-6-.
What are the key properties of 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid?
3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid has a molecular weight of 483.95 g/mol, XLogP of 0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(11Z)-4,10-bis(carboxymethyl)-7-[(6-chloro-2-pyridinyl)methyl]-1,4,7,10-tetrazacyclododec-11-en-1-yl]propanoic acid is sourced from PubChem (CID 162768467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).