6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid

C31H28Cl2N4O5 — CID 142582175

IUPAC6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid
SMILESCOCCOc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)cc12
InChIInChI=1S/C31H28Cl2N4O5/c1-40-8-9-41-27-11-26(31(38)39)35-25-7-4-17(10-20(25)27)37-14-21-18(22(21)15-37)5-6-19-29(36-42-30(19)16-2-3-16)28-23(32)12-34-13-24(28)33/h4-7,10-13,16,18,21-22H,2-3,8-9,14-15H2,1H3,(H,38,39)/b6-5+
InChIKeyWJKLSTOSRZKKRV-AATRIKPKSA-N
MW607.49 g/mol
LogP6.59
Rot. Bonds10

About 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid

6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid (PubChem CID 142582175) has the molecular formula C31H28Cl2N4O5 and a molecular weight of 607.49 g/mol. Its IUPAC name is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid
PubChem CID142582175
Molecular FormulaC31H28Cl2N4O5
Molecular Weight607.49 g/mol
Exact Mass606.14
IUPAC Name6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid
SMILESCOCCOc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)cc12
InChIInChI=1S/C31H28Cl2N4O5/c1-40-8-9-41-27-11-26(31(38)39)35-25-7-4-17(10-20(25)27)37-14-21-18(22(21)15-37)5-6-19-29(36-42-30(19)16-2-3-16)28-23(32)12-34-13-24(28)33/h4-7,10-13,16,18,21-22H,2-3,8-9,14-15H2,1H3,(H,38,39)/b6-5+
InChIKeyWJKLSTOSRZKKRV-AATRIKPKSA-N
XLogP6.59
TPSA110.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.49
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid?
The IUPAC name of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid (CID 142582175) is 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid.
What is the SMILES notation for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid?
The canonical SMILES for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid is COCCOc1cc(C(=O)O)nc2ccc(N3CC4C(/C=C/c5c(-c6c(Cl)cncc6Cl)noc5C5CC5)C4C3)cc12.
What is the InChIKey of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid?
The InChIKey is WJKLSTOSRZKKRV-AATRIKPKSA-N. The full InChI is InChI=1S/C31H28Cl2N4O5/c1-40-8-9-41-27-11-26(31(38)39)35-25-7-4-17(10-20(25)27)37-14-21-18(22(21)15-37)5-6-19-29(36-42-30(19)16-2-3-16)28-23(32)12-34-13-24(28)33/h4-7,10-13,16,18,21-22H,2-3,8-9,14-15H2,1H3,(H,38,39)/b6-5+.
What are the key properties of 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid?
6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid has a molecular weight of 607.49 g/mol, XLogP of 6.59, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[(E)-2-[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]ethenyl]-3-azabicyclo[3.1.0]hexan-3-yl]-4-(2-methoxyethoxy)quinoline-2-carboxylic acid is sourced from PubChem (CID 142582175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).