2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

C27H33N5O5S — CID 173095764

IUPAC2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCON=C1CCNc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)NC(C(=O)O)C(C)C)CC4)cc3)cc21
InChIInChI=1S/C27H33N5O5S/c1-19(2)26(27(33)34)30-38(35,36)32-16-14-31(15-17-32)22-9-6-20(7-10-22)4-5-21-8-11-24-23(18-21)25(29-37-3)12-13-28-24/h6-11,18-19,26,28,30H,12-17H2,1-3H3,(H,33,34)
InChIKeyQRZQSCDZJGFHDR-UHFFFAOYSA-N
MW539.66 g/mol
LogP2.32
Rot. Bonds7

About 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid

2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (PubChem CID 173095764) has the molecular formula C27H33N5O5S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
PubChem CID173095764
Molecular FormulaC27H33N5O5S
Molecular Weight539.66 g/mol
Exact Mass539.22
IUPAC Name2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid
SMILESCON=C1CCNc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)NC(C(=O)O)C(C)C)CC4)cc3)cc21
InChIInChI=1S/C27H33N5O5S/c1-19(2)26(27(33)34)30-38(35,36)32-16-14-31(15-17-32)22-9-6-20(7-10-22)4-5-21-8-11-24-23(18-21)25(29-37-3)12-13-28-24/h6-11,18-19,26,28,30H,12-17H2,1-3H3,(H,33,34)
InChIKeyQRZQSCDZJGFHDR-UHFFFAOYSA-N
XLogP2.32
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.66
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid (CID 173095764) is 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is CON=C1CCNc2ccc(C#Cc3ccc(N4CCN(S(=O)(=O)NC(C(=O)O)C(C)C)CC4)cc3)cc21.
What is the InChIKey of 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
The InChIKey is QRZQSCDZJGFHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O5S/c1-19(2)26(27(33)34)30-38(35,36)32-16-14-31(15-17-32)22-9-6-20(7-10-22)4-5-21-8-11-24-23(18-21)25(29-37-3)12-13-28-24/h6-11,18-19,26,28,30H,12-17H2,1-3H3,(H,33,34).
What are the key properties of 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid?
2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid has a molecular weight of 539.66 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-[2-(4-methoxyimino-2,3-dihydro-1H-quinolin-6-yl)ethynyl]phenyl]piperazin-1-yl]sulfonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 173095764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).