2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

C24H19ClN4O5 — CID 67357640

IUPAC2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESNc1ccc(Oc2ccc(C[C@H](Nc3nc4ccc(Cl)cc4cc3C(=O)O)C(=O)O)cc2)nc1
InChIInChI=1S/C24H19ClN4O5/c25-15-3-7-19-14(10-15)11-18(23(30)31)22(28-19)29-20(24(32)33)9-13-1-5-17(6-2-13)34-21-8-4-16(26)12-27-21/h1-8,10-12,20H,9,26H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyIUSOBZLNDUFIQX-FQEVSTJZSA-N
MW478.89 g/mol
LogP4.46
Rot. Bonds8

About 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid

2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (PubChem CID 67357640) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
PubChem CID67357640
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
SMILESNc1ccc(Oc2ccc(C[C@H](Nc3nc4ccc(Cl)cc4cc3C(=O)O)C(=O)O)cc2)nc1
InChIInChI=1S/C24H19ClN4O5/c25-15-3-7-19-14(10-15)11-18(23(30)31)22(28-19)29-20(24(32)33)9-13-1-5-17(6-2-13)34-21-8-4-16(26)12-27-21/h1-8,10-12,20H,9,26H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1
InChIKeyIUSOBZLNDUFIQX-FQEVSTJZSA-N
XLogP4.46
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_A(8)', 'substructure': 'N/A'}

Analyze 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[(1S)-2-[4-[(5-bromo-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256528
2-[[1-carboxy-2-[4-(6-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67377073
2-[[(1S)-1-carboxy-2-[4-(8-chloroquinolin-2-yl)oxyphenyl]ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67360129
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-phenylmethoxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254373
2-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67357599
2-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45254559
2-[[(1R)-1-carboxy-2-phenylethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256876
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
2-[[(1S)-1-carboxy-2-(3-chloro-4-hydroxyphenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45255158
2-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 67359553
2-[[1-carboxy-2-(3-fluorophenyl)ethyl]amino]-6-chloroquinoline-3-carboxylic acid
CID 45256347

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The IUPAC name of 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid (CID 67357640) is 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The canonical SMILES for 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is Nc1ccc(Oc2ccc(C[C@H](Nc3nc4ccc(Cl)cc4cc3C(=O)O)C(=O)O)cc2)nc1.
What is the InChIKey of 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
The InChIKey is IUSOBZLNDUFIQX-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c25-15-3-7-19-14(10-15)11-18(23(30)31)22(28-19)29-20(24(32)33)9-13-1-5-17(6-2-13)34-21-8-4-16(26)12-27-21/h1-8,10-12,20H,9,26H2,(H,28,29)(H,30,31)(H,32,33)/t20-/m0/s1.
What are the key properties of 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid?
2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid has a molecular weight of 478.89 g/mol, XLogP of 4.46, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-2-[4-[(5-amino-2-pyridinyl)oxy]phenyl]-1-carboxyethyl]amino]-6-chloroquinoline-3-carboxylic acid is sourced from PubChem (CID 67357640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).