2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

C32H24Cl2N4O8 — CID 45255965

IUPAC2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(CC(Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C32H24Cl2N4O8/c33-19-4-6-23-17(11-19)13-21(29(39)40)27(35-23)37-25(31(43)44)9-15-2-1-3-16(8-15)10-26(32(45)46)38-28-22(30(41)42)14-18-12-20(34)5-7-24(18)36-28/h1-8,11-14,25-26H,9-10H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyYKSIWXZGONLONN-UHFFFAOYSA-N
MW663.47 g/mol
LogP5.70
Rot. Bonds12

About 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 45255965) has the molecular formula C32H24Cl2N4O8 and a molecular weight of 663.47 g/mol. Its IUPAC name is 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID45255965
Molecular FormulaC32H24Cl2N4O8
Molecular Weight663.47 g/mol
Exact Mass662.10
IUPAC Name2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESO=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(CC(Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C32H24Cl2N4O8/c33-19-4-6-23-17(11-19)13-21(29(39)40)27(35-23)37-25(31(43)44)9-15-2-1-3-16(8-15)10-26(32(45)46)38-28-22(30(41)42)14-18-12-20(34)5-7-24(18)36-28/h1-8,11-14,25-26H,9-10H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)
InChIKeyYKSIWXZGONLONN-UHFFFAOYSA-N
XLogP5.70
TPSA199.04 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500663.47
LogP ≤ 55.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[(1-carboxy-2-thiophen-2-ylethyl)amino]-6-chloroquinoline-3-carboxylic acid
CID 45255966
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[1-carboxy-2-[4-[(3-carboxy-2-pyridinyl)oxy]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 68631565
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129
2-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256702

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 45255965) is 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is O=C(O)c1cc2cc(Cl)ccc2nc1NC(Cc1cccc(CC(Nc2nc3ccc(Cl)cc3cc2C(=O)O)C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is YKSIWXZGONLONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24Cl2N4O8/c33-19-4-6-23-17(11-19)13-21(29(39)40)27(35-23)37-25(31(43)44)9-15-2-1-3-16(8-15)10-26(32(45)46)38-28-22(30(41)42)14-18-12-20(34)5-7-24(18)36-28/h1-8,11-14,25-26H,9-10H2,(H,35,37)(H,36,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46).
What are the key properties of 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 663.47 g/mol, XLogP of 5.70, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-carboxy-2-[3-[2-carboxy-2-[(3-carboxy-6-chloroquinolin-2-yl)amino]ethyl]phenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 45255965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).